Datasets:

liupf

/

ChEBI-20-MM

like 1

CC1=C(CC/C(C)=C/OC=O)C(C)(C)CCC1

The molecule is an apo carotenoid sesquiterpenoid that consists of a cylohexene ring substituted by methyl groups at positions 2, 6 and 6 and a (1E)-1-(formyloxy)-2-methylbut-1-en-4-yl group at position 2. It has a role as an animal metabolite and a luciferin. It is an apo carotenoid sesquiterpenoid and a formate ester.

InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+

[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate

[C][C][=C][Branch1][O][C][C][/C][Branch1][C][C][=C][/O][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S]

COC(=O)c1cc(C)ccc1C1=NC(=O)C(C)(C(C)C)N1

The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. It is a methyl ester and an imidazolone. It derives from a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid.

InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)

methyl 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)benzoate

[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2]

C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@@]13O)[C@@H](OC(=O)C(C)(C)O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC

The molecule is a limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a trichagmalin F, a 2-hydroxyisobutyric acid and a tiglic acid.

InChI=1S/C38H48O14/c1-10-18(2)29(41)52-31-35(7)17-37(45)36(8,22(35)15-23(40)47-9)21-11-13-34(6)25(24(21)28(38(31,37)46)49-19(3)39)26(50-32(43)33(4,5)44)30(42)51-27(34)20-12-14-48-16-20/h10,12,14,16,21-22,26-28,31,44-46H,11,13,15,17H2,1-9H3/b18-10+/t21-,22-,26+,27-,28-,31-,34+,35-,36+,37+,38+/m0/s1

[(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-12-acetyloxy-6-(furan-3-yl)-13,17-dihydroxy-9-(2-hydroxy-2-methylpropanoyl)oxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate

[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@@][Branch1][C][C][C][C@@][Branch1][C][O][C@][Branch1][C][C][Branch2][Branch1][#C][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring2][=C][Ring1][#Branch1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][Branch1][Ring1][P][O][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][#Branch1][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][#Branch1][C][C][=Branch1][C][=O][O][C]

CCCCC/C=C\C/C=C\C(/C=C\CCCCCCC(=O)O)OO

The molecule is a hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate.

InChI=1S/C20H34O4/c1-2-3-4-5-6-7-10-13-16-19(24-23)17-14-11-8-9-12-15-18-20(21)22/h6-7,13-14,16-17,19,23H,2-5,8-12,15,18H2,1H3,(H,21,22)/b7-6-,16-13-,17-14-

(8Z,11Z,14Z)-10-hydroperoxyicosa-8,11,14-trienoic acid

[C][C][C][C][C][/C][=C][\C][/C][=C][\C][Branch1][=C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]

CC(C)C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](CC(=O)O)C(=O)O

The molecule is a tripeptide composed of L-leucine L-alanine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-alanine and a L-aspartic acid.

InChI=1S/C13H23N3O6/c1-6(2)4-8(14)12(20)15-7(3)11(19)16-9(13(21)22)5-10(17)18/h6-9H,4-5,14H2,1-3H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t7-,8-,9-/m0/s1

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]butanedioic acid

[C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1(O)C(=O)C(C)=[N+]([O-])c2ccccc21

The molecule is a member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, an olefinic compound, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.

InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)22-14-6-7-15-23(22)26(29)21(5)24(25)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+

4-hydroxy-2-methyl-1-oxido-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]quinolin-1-ium-3-one

[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]

N=c1[nH]c(O)ncc1CO

The molecule is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has a role as a human metabolite and a mouse metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic primary alcohol. It derives from a cytosine.

InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)

6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one

[N][=C][NH1][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][O]

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]2CC[C@]13C

The molecule is a pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.

InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1

(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid

[C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch1][#Branch1][=C][Ring1][#Branch2][C][Ring1][#C][C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][=Branch1][C]

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO

The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxypropanoyl-CoA.

InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxypropanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][O]

CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=O)C(C)(C)CCC1

The molecule is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. It is an apo carotenoid and an enal.

InChI=1S/C32H42O/c1-26(16-10-18-28(3)20-13-25-33)14-8-9-15-27(2)17-11-19-29(4)22-23-31-30(5)21-12-24-32(31,6)7/h8-11,13-20,22-23,25H,12,21,24H2,1-7H3/b9-8+,16-10+,17-11+,20-13+,23-22+,26-14+,27-15+,28-18+,29-19+

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaenal

[C][C][=C][Branch2][Ring1][P][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][S]

CC(O)=NCCC[NH2+]CCCC[NH3+]

The molecule is a doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermidine.

InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2

3-acetamidopropyl(4-azaniumylbutyl)azanium

[C][C][Branch1][C][O][=N][C][C][C][NH2+1][C][C][C][C][NH3+1]

CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1

The molecule is a 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It has a role as a bacterial metabolite and an antifungal drug. It is a macrolide antibiotic and a polyene antibiotic.

InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1

(23E,25E,27E,29E,31E,33E,35E)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid

[C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][Branch2][Ring1][Ring2][O][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Ring2][Branch1][=N][C][Branch1][C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]

O=C(O)C(O)Cc1ccc(O)cc1

The molecule is a 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite and a bacterial metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)lactate.

InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

[O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyhexanoyl-CoA.

InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxyhexanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[C][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

N#CCN=C(O)c1cnccc1C(F)(F)F

The molecule is a pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a pyridinecarboxamide, a nitrile and an organofluorine compound. It derives from a nicotinamide.

InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)

N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

[N][#C][C][N][=C][Branch1][C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]

CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O

The molecule is a butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.

InChI=1S/C9H16O5S/c1-6(14-15(4,11)12)7-5-9(2,3)13-8(7)10/h6-7H,5H2,1-4H3

1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl methanesulfonate

[C][C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O]

c1ccc2c(c1)cnc1ccccc12

The molecule is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene, a member of phenanthridines and an azaarene.

InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H

phenanthridine

[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@@H]9OC[C@](O)(CO)[C@H]9O)[C@@](C)(CO)[C@@H]8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OC[C@H](O)[C@@H]4O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

The molecule is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.

InChI=1S/C69H112O36/c1-25-36(78)41(83)44(86)56(95-25)99-47-34(19-71)98-59(51(45(47)87)101-55-43(85)38(80)31(76)20-92-55)100-48-37(79)26(2)96-57(46(48)88)102-49-39(81)32(77)21-93-58(49)105-62(90)68-13-11-63(3,4)15-28(68)27-9-10-35-64(5)16-30(75)54(65(6,22-72)52(64)29(74)17-67(35,8)66(27,7)12-14-68)104-60-50(42(84)40(82)33(18-70)97-60)103-61-53(89)69(91,23-73)24-94-61/h9,25-26,28-61,70-89,91H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1

[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[C][C@@H1][O][C@@H1][Branch2][=N][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Branch2][#Branch2][P][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][=Branch2][=N][O][C@H1][C@H1][Branch2][Branch2][N][O][C][=Branch1][C][=O][C@][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][Branch2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring2][Ring1][S][C@H1][Branch1][C][O][C][C@@][Ring2][Ring2][Branch1][Branch1][C][C][C@][Ring2][Ring2][#Branch2][Branch1][C][C][C][C][Ring2][Branch1][Branch1][O][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#C][O][C@@H1][Ring2][=Branch1][=Branch2][O][O][C@@H1][Ring2][#Branch1][N][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch2][#Branch1][O]

CC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O

The molecule is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19R,20S)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid.

InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m0/s1

(4Z,7Z,10Z,13Z,16Z)-18-[(2R,3S)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid

[C][C][C@@H1][O][C@@H1][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]

CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@@H]1O

The molecule is a branched amino oligosaccharide that is an pentasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->3)], and a branched beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.

InChI=1S/C104H173N7O75/c1-23-52(130)66(144)72(150)97(161-23)159-21-43-85(60(138)45(90(157)162-43)105-24(2)123)177-94-49(109-28(6)127)63(141)83(40(18-121)170-94)182-102-78(156)87(184-104-89(186-96-51(111-30(8)129)65(143)82(39(17-120)172-96)181-101-76(154)70(148)57(135)35(13-116)167-101)77(155)84(41(19-122)173-104)176-93-48(108-27(5)126)62(140)80(37(15-118)169-93)179-99-74(152)68(146)55(133)33(11-114)165-99)86(183-92-46(106-25(3)124)59(137)53(131)31(9-112)163-92)44(175-102)22-160-103-88(185-95-50(110-29(7)128)64(142)81(38(16-119)171-95)180-100-75(153)69(147)56(134)34(12-115)166-100)71(149)58(136)42(174-103)20-158-91-47(107-26(4)125)61(139)79(36(14-117)168-91)178-98-73(151)67(145)54(132)32(10-113)164-98/h23,31-104,112-122,130-157H,9-22H2,1-8H3,(H,105,123)(H,106,124)(H,107,125)(H,108,126)(H,109,127)(H,110,128)(H,111,129)/t23-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90?,91+,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-,104+/m0/s1

N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide

[C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch3][Ring1][C][#C][O][C@@H1][O][C@H1][Branch2][=Branch2][C][C][O][C@H1][O][C@H1][Branch2][Ring2][S][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch2][P][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Ring2][O][C][O][C@@H1][Ring2][=N][Branch1][O]

C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)N(C)c1ccccc1F

The molecule is a 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide that has R-configuration. It is an inhibitor of acetyl-coenzyme A carboxylase (ACCase) and a postemergence herbicide which exhibits high control efficacy against sensitive weeds, especially Echinochloa crus-galli in paddy fields. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-metamifop.

InChI=1S/C23H18ClFN2O4/c1-14(22(28)27(2)20-6-4-3-5-18(20)25)29-16-8-10-17(11-9-16)30-23-26-19-12-7-15(24)13-21(19)31-23/h3-14H,1-2H3/t14-/m1/s1

(2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-N-(2-fluorophenyl)-N-methylpropanamide

[C][C@@H1][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F]

O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCCCCCNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]

The molecule is an N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine.

InChI=1S/C20H20N6O12/c27-19(28)13-7-11(23(31)32)9-15(25(35)36)17(13)21-5-3-1-2-4-6-22-18-14(20(29)30)8-12(24(33)34)10-16(18)26(37)38/h7-10,21-22H,1-6H2,(H,27,28)(H,29,30)

2-[6-(2-carboxy-4,6-dinitroanilino)hexylamino]-3,5-dinitrobenzoic acid

[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][N][C][C][C][C][C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]

CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O

The molecule is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.

InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)50-28-21(43)24(16(38)10(4-32)47-28)51-26-14(30-8(2)36)18(40)23(12(6-34)48-26)49-27-20(42)19(41)15(37)9(3-31)46-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+,28+/m1/s1

N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

[C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][=C][O]

CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1=O

The molecule is a retinoid that consists of all-trans-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from an all-trans-retinoic acid.

InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

[C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][=O]

C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC(O)CCC)cc1O

The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 2 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.

InChI=1S/C21H30O3/c1-5-6-16(22)10-15-11-19(23)21(20(24)12-15)18-9-14(4)7-8-17(18)13(2)3/h9,11-12,16-18,22-24H,2,5-8,10H2,1,3-4H3/t16?,17-,18+/m0/s1

5-(2-hydroxypentyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

[C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@H1][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch2][C][C][Branch1][C][O][C][C][C][C][=C][Ring1][=N][O]

CCCCC/C=C\C/C=C\C=C1/O[C@@H]1C/C=C\CCCC(=O)[O-]

The molecule is an EpETE(1-) that is the conjugate base of (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, an icosanoid anion and an EpETE(1-). It derives from an 8(R)-HPETE(1-). It is a conjugate base of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid.

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,15,19H,2-5,8,11,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-,18-15-/t19-/m1/s1

(Z)-7-[(2R,3Z)-3-[(2Z,5Z)-undeca-2,5-dienylidene]oxiran-2-yl]hept-5-enoate

[C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][/O][C@@H1][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]

C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc([O-])c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O

The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 5 of the flavonoid moiety of quercetin 3,7-bis-O-alpha-L-rhamnoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3,7-di-O-alpha-L-rhamnoside.

InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/p-1/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1

2-hydroxy-4-[5-hydroxy-4-oxo-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-2-yl]phenolate

[C][C@@H1][O][C@@H1][Branch2][Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][#C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Branch2][O]

O=S(=O)([O-])Oc1ccc(CC([O-])=Nc2ncc(-c3ccc(OS(=O)(=O)O)cc3)nc2Cc2ccccc2)cc1

The molecule is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of an oxidized Watasenia luciferin.

InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2

[4-[6-benzyl-5-[[2-(4-sulfonatooxyphenyl)acetyl]amino]pyrazin-2-yl]phenyl] sulfate

[O][=S][=Branch1][C][=O][Branch1][C][O-1][O][C][=C][C][=C][Branch2][Ring2][=C][C][C][Branch1][C][O-1][=N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][N][=C][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][C]

O=S(=O)(O)c1cccc2c1-c1nc3nc([n-]c4[n-]c(nc5nc(nc-2n1)-c1ccccc1-5)c1c(S(=O)(=O)O)cccc41)-c1ccccc1-3.[Cu]

The molecule is a metallophthalocyanine consisting of a phthalocyanine-disulfonic acid bound to a central copper atom. Used in the form of an arylguanidinium salt as a histological dye. It has a role as a fluorochrome and a histological dye. It is a member of metallophthalocyanines, an arenesulfonic acid and a copper coordination entity. It is a conjugate acid of a Luxol fast blue MBS(2-).

InChI=1S/C32H16N8O6S2.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2;

copper;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,23-disulfonic acid

[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][=C][Branch2][Branch1][Ring2][N-1][C][N-1][C][Branch2][Ring1][Branch2][N][=C][N][=C][Branch1][Branch2][N][=C][Ring1][P][N][=Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=Ring2][Ring1][#Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring2].[Cu]

C=C1CC[C@@H]2[C@@](C)(CCC=C(C)C)[C@H](Br)CC[C@@]2(C)[C@@H]1Cc1cc(C(=O)O)cc(Br)c1O

The molecule is a monohydroxybenzoic acid that is 3-bromo-4-hydroxybenzoic acid substituted at position 5 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a diterpenoid, a monohydroxybenzoic acid and an organobromine compound.

InChI=1S/C27H36Br2O3/c1-16(2)7-6-11-27(5)22-9-8-17(3)20(26(22,4)12-10-23(27)29)14-18-13-19(25(31)32)15-21(28)24(18)30/h7,13,15,20,22-23,30H,3,6,8-12,14H2,1-2,4-5H3,(H,31,32)/t20-,22+,23-,26+,27-/m1/s1

3-[[(1R,4aS,5R,6R,8aS)-6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-bromo-4-hydroxybenzoic acid

[C][=C][C][C][C@@H1][C@@][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C@H1][Branch1][C][Br][C][C][C@@][Ring1][=C][Branch1][C][C][C@@H1][Ring2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][Br][=C][Ring1][#Branch2][O]

CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN

The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine.

InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1

2-azaniumylethyl [(2R)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate

[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]

O=C(/C=C/c1ccccc1)N1CCCCN[C@H](c2ccccc2)CC(O)=NCCC1

The molecule is a spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has a role as a plant metabolite. It is a spermidine alkaloid, a lactam, an enamide, a secondary carboxamide and a tertiary carboxamide.

InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14+/t23-/m0/s1

(2S)-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one

[O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=N][C][C][C][Ring2][Ring1][Ring2]

CCc1cccc(CC)c1N(COC)C(=O)CS(=O)(=O)O

The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide.

InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)

2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethanesulfonic acid

[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O]

CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O

The molecule is a chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate base of a N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+).

InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1

N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

[C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]

CNCCCCC(N)C(=O)O

The molecule is a lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.

InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)

2-amino-6-(methylamino)hexanoic acid

[C][N][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]

C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholesta-4,24-dien-26-oic acid. It is a conjugate acid of a 3-oxocholesta-4,24-dien-26-oyl-CoA(4-).

InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/b28-9+/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enethioate

[C][/C][=Branch2][Ring2][=Branch2][=C][\C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]

CCCCCCCCCCCCCCCCCCCCCCCCCCO

The molecule is a very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 26:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a hexacosane.

InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3

hexacosan-1-ol

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]

NC(CCC([O-])=NC(CSSCC(N=C([O-])CCC(N)C(=O)O)C(=O)O)C(=O)O)C(=O)O

The molecule is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a bis-gamma-glutamylcystine.

InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2

2-azaniumyl-5-[[2-[[2-[(4-azaniumyl-4-carboxylatobutanoyl)amino]-2-carboxylatoethyl]disulfanyl]-1-carboxylatoethyl]amino]-5-oxopentanoate

[N][C][Branch2][Ring2][=N][C][C][C][Branch1][C][O-1][=N][C][Branch2][Ring1][=N][C][S][S][C][C][Branch1][P][N][=C][Branch1][C][O-1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

O=C([O-])c1ccc2c(c1)C(=O)CC[C@@]21OC(O)[C@H](O)[C@@H]1O

The molecule is a benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a futalosinate. It is a conjugate base of a cyclic dehypoxanthinylfutalosine.

InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1

(3'S,4'R,5R)-3',4',5'-trihydroxy-8-oxospiro[6,7-dihydronaphthalene-5,2'-oxolane]-2-carboxylate

[O][=C][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C@@][Ring1][Branch2][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O]

CC(O)C(N)C(=O)O

The molecule is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite.

InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)

2-amino-3-hydroxybutanoic acid

[C][C][Branch1][C][O][C][Branch1][C][N][C][=Branch1][C][=O][O]

C[C@H]1C(=O)O[C@H]([C@@H](C)O)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C1=O

The molecule is an organic cation obtained by protonation of the tertiary amino function of neopikromycin; major species at pH 7.3. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neopikromycin.

InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1

[(2S,3R,4S,6R)-3-hydroxy-2-[[(3R,5R,6S,7S,9R,11E,13R,14S)-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-4-yl]-dimethylazanium

[C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][Ring1][=O]

CC1=C(CC/C(C)=C/CC/C(=C\C=C\C2=CC(=O)OC2O)CO)C(C)(C)CCC1

The molecule is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol.

InChI=1S/C25H36O4/c1-18(13-14-22-19(2)9-7-15-25(22,3)4)8-5-10-20(17-26)11-6-12-21-16-23(27)29-24(21)28/h6,8,11-12,16,24,26,28H,5,7,9-10,13-15,17H2,1-4H3/b12-6+,18-8+,20-11+

2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one

[C][C][=C][Branch2][Ring1][=N][C][C][/C][Branch1][C][C][=C][/C][C][/C][=Branch1][#C][=C][\C][=C][\C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][N]

CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)O)c-2cc1C

The molecule is an anionic fluorescent dye derived from sulforhodamine. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.

InChI=1S/C25H26N2O7S2/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33/h7-13,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33)/p-1

4-[3-(ethylamino)-6-ethylazaniumylidene-2,7-dimethylxanthen-9-yl]benzene-1,3-disulfonate

[C][C][N][=C][C][=C][O][C][=C][C][Branch1][Ring2][N][C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][C]

O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

The molecule is a UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-alpha-D-galactose(2-).

InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O]

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC)OC(=O)CCCCCCCCCCCCCCC

The molecule is a phosphatidylethanol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol; major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol.

InChI=1S/C37H73O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)42-33-35(34-44-46(40,41)43-6-3)45-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h35H,4-34H2,1-3H3,(H,40,41)/p-1/t35-/m1/s1

[(2R)-2,3-di(hexadecanoyloxy)propyl] ethyl phosphate

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

CC([O-])=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)[O-])C(O)=N[C@@H](CCCCN)C(=O)O

The molecule is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine.

InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylatobutanoyl]amino]-6-azaniumylhexanoate

[C][C][Branch1][C][O-1][=N][C@H1][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O]

CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-]

The molecule is an icosanoid anion that is the conjugate base of leukotriene B5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a leukotriene B5.

InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1

(5S,6Z,8E,10E,12R,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoate

[C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]

C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

The molecule is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3beta-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.

InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1

(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol

[C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][C][C][C@@H1][C@@][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]

[NH3+]CCCC=[NH+]CCC[NH3+]

The molecule is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has a role as a human metabolite. It is an iminium ion and an ammonium ion derivative. It is a conjugate acid of a N-[(E)-4-aminobutylidene]propane-1,3-diamine.

InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3

4-azaniumylbutylidene(3-azaniumylpropyl)azanium

[NH3+1][C][C][C][C][=NH1+1][C][C][C][NH3+1]

O=C(O)/C(O)=C\C=C/C(=O)c1ccccc1O

The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cis,cis-hexa-2,4-dienoic acid substituted by a hydroxy group at position 2, a 2-hydroxyphenyl group at position 6 and an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.

InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+

(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid

[O][=C][Branch1][C][O][/C][Branch1][C][O][=C][\C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]

C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O

The molecule is a dipeptide composed of L-alanine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-proline. It is a tautomer of an Ala-Pro zwitterion.

InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1

(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid

[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]

C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12

The molecule is a 3-oxo-5alpha-steroid that is 5alpha-dihydrotestosterone in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone sulfate(1-).

InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/t12-,14-,15-,16-,17-,18-,19-/m0/s1

[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

[C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@@H1][Ring1][#C][Ring1][O]

N=c1nc(O)c2ncn(CCC(CO)CO)c2[nH]1

The molecule is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.

InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one

[N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch1][#Branch2][C][C][C][Branch1][Ring1][C][O][C][O][C][=Ring1][N][NH1][Ring1][P]

O=c1c2cc(O)ccc2oc2cccc(O)c12

The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has a role as a plant metabolite and a metabolite. It is a member of xanthones and a member of phenols.

InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H

1,7-dihydroxyxanthen-9-one

[O][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][S][Ring1][#Branch1]

O=C(O)CCCC[C@@H]1CCSS1

The molecule is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.

InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

5-[(3R)-dithiolan-3-yl]pentanoic acid

[O][=C][Branch1][C][O][C][C][C][C][C@@H1][C][C][S][S][Ring1][Branch1]

CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O

The molecule is an amino oligosaccharide that is a branched tridecasaccharide in which two alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man pentasaccharide units are linked (1->3) and (1->6) to the mannoose residue of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide chain. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.

InChI=1S/C90H150N6O64/c1-20-45(113)60(128)64(132)84(137-20)159-76-72(155-79-40(92-23(4)108)54(122)47(115)28(9-97)140-79)51(119)32(13-101)144-89(76)152-69-36(17-105)147-82(43(58(69)126)95-26(7)111)157-74-62(130)49(117)30(11-99)142-87(74)136-19-38-53(121)71(66(134)86(149-38)151-68-35(16-104)146-81(42(57(68)125)94-25(6)110)150-67-34(15-103)139-78(135)39(56(67)124)91-22(3)107)154-88-75(63(131)50(118)31(12-100)143-88)158-83-44(96-27(8)112)59(127)70(37(18-106)148-83)153-90-77(160-85-65(133)61(129)46(114)21(2)138-85)73(52(120)33(14-102)145-90)156-80-41(93-24(5)109)55(123)48(116)29(10-98)141-80/h20-21,28-90,97-106,113-135H,9-19H2,1-8H3,(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,111)(H,96,112)/t20-,21-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-/m0/s1

N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

[C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch3][Ring1][C][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][S][S][O][C@@H1][O][C@H1][Branch2][Branch2][#C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][N][=C][Branch1][C][C][O][C@@H1][Ring2][#Branch2][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch2][=N][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][O][O][O]

CCC1=C(c2ccc(OC(C)=O)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc21

The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-(acetyloxy)phenyl group at position 3 respectively. It is a member of chromenes, an acetate ester and a diester.

InChI=1S/C23H24O5/c1-6-19-20-12-11-18(27-15(3)25)13-21(20)28-23(4,5)22(19)16-7-9-17(10-8-16)26-14(2)24/h7-13H,6H2,1-5H3

[4-(7-acetyloxy-4-ethyl-2,2-dimethylchromen-3-yl)phenyl] acetate

[C][C][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch2]

O=[N+]([O-])c1ccc(Nc2ccc(N=C=S)cc2)cc1

The molecule is an isothiocyanate that is phenyl isothiocyanate in which the hydrogen at the para- position has been replaced by a 4-nitroanilinyl group. It has a role as a schistosomicide drug. It is a C-nitro compound, an isothiocyanate and a secondary amino compound. It derives from a diphenylamine.

InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H

4-isothiocyanato-N-(4-nitrophenyl)aniline

[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2][C][=C][Ring1][S]

CCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@H]1O

The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexanoate ester.

InChI=1S/C39H66O7/c1-7-8-9-13-33(40)44-23-32-34(41)35(42)36(43)37(46-32)45-27-18-20-38(5)26(22-27)14-15-28-30-17-16-29(25(4)12-10-11-24(2)3)39(30,6)21-19-31(28)38/h14,24-25,27-32,34-37,41-43H,7-13,15-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,32-,34+,35+,36-,37-,38+,39-/m1/s1

[(2R,3R,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate

[C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O]

[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O

The molecule is an organic cation obtained by protonation of all five free amino groups of 6'''-oxoneomycin C; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 6'''-oxoneomycin C.

InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

[(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S,6S)-3-azaniumyl-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxycyclohexyl]azanium

[NH3+1][C][C@H1][O][C@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][C@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring2][Ring1][=N][NH3+1][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]

COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

The molecule is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.

InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

[C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][#N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=N][O][C]

CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Pb+4]

The molecule is an acetate salt with formula Pb(OAc)4. It is used as a selective oxidising agent in organic synthesis. It has a role as an oxidising agent. It is an acetate salt and a lead molecular entity. It contains a lead(4+) and an acetate.

InChI=1S/4C2H4O2.Pb/c4*1-2(3)4;/h4*1H3,(H,3,4);/q;;;;+4/p-4

triacetyloxyplumbyl acetate

[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[Pb+4]

CCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)[O-]

The molecule is a hexacosenoate that is the conjugate base of (9Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h17-18H,2-16,19-25H2,1H3,(H,27,28)/p-1/b18-17-

(Z)-hexacos-9-enoate

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]

O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21

The molecule is a dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups It has a role as a dye.

InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H

1,4-dihydroxyanthracene-9,10-dione

[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][P]

COc1cc(O)c(C(=O)/C=C/c2ccc([O-])cc2)c(O)c1CC=C(C)C

The molecule is a phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthogalenol.

InChI=1S/C21H22O5/c1-13(2)4-10-16-19(26-3)12-18(24)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/p-1/b11-7+

3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-6-(3-methylbut-2-enyl)phenolate

[C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][C][=C][Branch1][C][C][C]

CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3

The molecule is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a zymosterol. It is a conjugate acid of a 4beta-methylzymosterol-4alpha-carboxylate.

InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1

(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid

[C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][N][C][C][Ring2][Ring1][Ring2]

CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

The molecule is needed for the new reaction: trans,octacis-decaprenyl phosphate + 5-phospho-alpha-D-ribose 1-diphosphate = trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate + diphosphate It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate.

InChI=1S/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/p-3/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1

[(2R,3S,4R,5S)-5-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-oxidophosphoryl]oxy-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]

c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1

The molecule is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of 1-benzothiophenes, a member of piperidines and a tertiary amino compound. It is a conjugate base of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).

InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2

1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine

[C][=C][C][=C][S][C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1]

C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1

The molecule is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 4-hydroxyphenethyl ester (the 2S,3E,4S stereoisomer). An important phenolic compound present in olive cultivars. It has a role as a plant metabolite and an antineoplastic agent. It is a secoiridoid glycoside, a methyl ester, a diester, a member of pyrans, a member of phenols and a beta-D-glucoside.

InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1

methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

[C][/C][=C][/C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

CCCCCCCCCC(=O)OCCC

The molecule is a decanoate ester obtained by the formal condensation of carboxy group of decanoic acid with propanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a propan-1-ol.

InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3

propyl decanoate

[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C]

COC1=C(OC)C(=O)C(C/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C)=C(C)C1=O

The molecule is a geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation. It is a member of ubiquinones and a member of 1,4-benzoquinones.

InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26-,46-28-,47-30-,48-32+,49-34+,50-36+,51-38-,52-40-,53-42-

2-[(2Z,6Z,10Z,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

[C][O][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch2][=Branch1][#Branch1][C][/C][=C][Branch1][C][/C][C][C][/C][=C][Branch1][C][/C][C][C][/C][=C][Branch1][C][/C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][/C][C][C][/C][=C][Branch1][C][/C][C][C][/C][=C][Branch1][C][/C][C][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Branch1][N][=O]

CC1Cc2cccc(O)c2C(=O)O1

The molecule is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It derives from an isocoumarin.

InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3

8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one

[C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N]

CC(O)COP(=O)([O-])[O-]

The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3. It is a conjugate base of a 2-hydroxypropyl dihydrogen phosphate.

InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2

2-hydroxypropyl phosphate

[C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

C/C=C/C=C\C(=O)O

The molecule is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively.

InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-

(2Z,4E)-hexa-2,4-dienoic acid

[C][/C][=C][/C][=C][\C][=Branch1][C][=O][O]

O=S(=O)(O)c1cc(O)ccc1O

The molecule is a dihydroxybenzenesulfonic acid that is hydroquinone in which one of the phenyl hydrogens is substituted by a sulfonic acid group. It has a role as a metabolite. It is a dihydroxybenzenesulfonic acid and a member of hydroquinones. It derives from a hydroquinone.

InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)

2,5-dihydroxybenzenesulfonic acid

[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN

The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.

InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,36,40H,3-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,28-26-,36-33-/t40-/m1/s1

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]

Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)c2c(c3c1O[C@]1(c4ccc(O)c(O)c4)Oc4cc(O)cc(O)c4[C@H]3[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2

The molecule is a proanthocyanidin found in Cinnamomum cassia and Parameria laevigata. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.

InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44-,45+,46-,51-,52-,53-,54-,55-,59-,60+/m1/s1

(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][#C][C][=C][Ring1][#Branch1][O][C@][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring2][O][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][Ring1][#C]

CCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O

The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-octenoyl-CoA(4-).

InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b8-7+/t18-,22-,23-,24+,28-/m1/s1

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-oct-3-enethioate

[C][C][C][C][/C][=C][/C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]

NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O

The molecule is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc.

InChI=1S/C80H137NO66/c81-1-2-122-72-52(114)60(34(96)18(5-84)128-72)141-74-54(116)62(36(98)20(7-86)130-74)143-76-56(118)64(38(100)22(9-88)132-76)144-78-58(120)66(40(102)24(11-90)134-78)146-80-59(121)67(147-79-57(119)65(39(101)23(10-89)135-79)145-77-55(117)63(37(99)21(8-87)133-77)142-75-53(115)61(35(97)19(6-85)131-75)140-73-51(113)43(105)30(92)17(4-83)129-73)41(103)28(139-80)15-126-71-50(112)46(108)33(95)27(138-71)14-125-70-49(111)45(107)32(94)26(137-70)13-124-69-48(110)44(106)31(93)25(136-69)12-123-68-47(109)42(104)29(91)16(3-82)127-68/h16-80,82-121H,1-15,81H2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+/m1/s1

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-(2-aminoethoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

[N][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][P][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][S][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=C][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][=N][N][O][C@@H1][O][C@H1][Branch2][#Branch1][Branch1][C][O][C@@H1][O][C@H1][Branch2][Branch1][S][C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring1][S][O][C@H1][Ring2][Ring2][O][O][C@H1][Ring2][Branch2][C][O][C@H1][Ring2][Branch2][=N][O][C@H1][Ring2][=Branch2][Branch2][O][C@H1][Ring2][#Branch2][Ring1][O][C@H1][Ring2][#Branch2][=C][O]

CCCCCCCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)N=C(O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)N=C(O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)N=C2O)cc1

The molecule is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.

InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1

N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-octoxybenzamide

[C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Branch2][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][N][=C][Branch1][C][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Ring2][Branch1][=Branch1][O][C][=C][Ring2][Branch1][S]

Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2

The molecule is a proanthocyanidin that is (+)-catechin and (-)-epicatechin units joined by a bond between positions 4 and 6' respectively in an alpha-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). It can be also found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.

InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29-,30-/m1/s1

(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

[O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][P]

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]

The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-[poly(2-beta-D-glucosyl-1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.

InChI=1S/C90H157N2O41P5/c1-56(2)25-15-26-57(3)27-16-28-58(4)29-17-30-59(5)31-18-32-60(6)33-19-34-61(7)35-20-36-62(8)37-21-38-63(9)39-22-40-64(10)41-23-42-65(11)43-24-44-66(12)45-46-120-137(116,117)133-138(118,119)132-89-78(92-68(14)98)82(106)86(74(49-95)128-89)130-88-77(91-67(13)97)83(107)87(75(50-96)127-88)131-136(114,115)122-52-69(99)51-121-134(110,111)123-53-71(101)79(103)72(102)54-124-135(112,113)125-55-76(80(104)70(100)47-93)129-90-85(109)84(108)81(105)73(48-94)126-90/h25,27,29,31,33,35,37,39,41,43,45,69-90,93-96,99-109H,15-24,26,28,30,32,34,36,38,40,42,44,46-55H2,1-14H3,(H,91,97)(H,92,98)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-5/b57-27+,58-29+,59-31-,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-/t69-,70-,71+,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82-,83-,84+,85-,86-,87-,88+,89-,90+/m1/s1

[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[[(2R)-2-hydroxy-3-[oxido-[(2S,3S,4R)-2,3,4-trihydroxy-5-[oxido-[(2S,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]phosphoryl]oxypentoxy]phosphoryl]oxypropoxy]-oxidophosphoryl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate

[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][Ring1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch2][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][=Branch1][N][=C][Branch1][C][C][O-1]

CC(C)=CCC[C@@H](C)c1ccc(C)cc1

The molecule is an alpha-curcumene that has R configuration at the chiral centre. It has a role as a metabolite. It is an enantiomer of a (+)-alpha-curcumene.

InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1

1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene

[C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]

O=C(COP(=O)(O)O)[C@H](O)CO

The molecule is the D-enantiomer of 2-dehydroerythrose 1-phosphate. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 1-phosphate(2-). It is an enantiomer of a L-erythrulose 1-phosphate.

InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1

[(3R)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate

[O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C][O]

O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O

The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 3 and 4. The precursor of 3',4'-dihydroxyaurone. It is a member of chalcones and a member of catechols. It derives from a trans-chalcone. It is a conjugate acid of a 2',3,4-trihydroxy-trans-chalcone(1-).

InChI=1S/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-5+

(E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

[O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O]

COCc1cnc(C2=NC(=O)[C@@](C)(C(C)C)N2)c(C(=O)O)c1

The molecule is the (R)-enantiomer of 5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid. It is a conjugate acid of a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox.

InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m1/s1

5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylic acid

[C][O][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=N][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1]

CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C

The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.

InChI=1S/C43H85NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-34-37-42(47)43(48)44-40(38-45)41(46)36-33-30-27-25-22-23-26-29-32-35-39(2)3/h33,36,39-42,45-47H,4-32,34-35,37-38H2,1-3H3,(H,44,48)/b36-33+/t40-,41+,42?/m0/s1

N-[(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyhexacosanamide

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]

C[C@@H]1N=C(O)[C@H](C[C@@](C)(O)CN=C(S)/N=C2\C=CC(=C3c4ccc(N(C)C)cc4Oc4cc(N(C)C)ccc43)C(C(=O)O)=C2)N=C(O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](N=C(O)[C@@H]([C@H](C)O)N=C1O)C(=O)N1C[C@@H](O)C[C@H]1C(O)=N[C@@H](C)C(O)=N2

The molecule is a tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage. It has a role as a fluorochrome. It derives from a phalloidin and a tetramethylrhodamine.

InChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H,61,86)(H,62,78)(H,63,79)(H,65,75)(H,66,77)(H,67,80)(H,69,76)(H,82,83)/b64-31+/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1

(3E)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14R,18S,20S,23S,28S,31S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid

[C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch2][=Branch1][=Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][N][=C][Branch1][C][S][/N][=C][\C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Ring2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=N][N][=C][Branch1][C][O][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][C][C@H1][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][=C][Ring2][=Branch1][Branch1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][Ring2][Ring2][Branch2]

C[C@@H](C([O-])=NCCOC(=O)C[C@](O)(CC(=O)[O-])C(=O)[O-])N1C(=O)CCC1(O)C(=O)O

The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of vibrioferrin. The major species at pH 7.3. It has a role as a marine metabolite and a siderophore. It is a conjugate base of a vibrioferrin.

InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/p-3/t8-,15+,16?/m0/s1

(2R)-2-[2-[2-[[(2S)-2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino]ethoxy]-2-oxoethyl]-2-hydroxybutanedioate

[C][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O-1][=N][C][C][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][O]

C=C1CCC[C@@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12

The molecule is a eudesmane sesquiterpenoid that is 4a-methyl-8-methylidene-decahydronaphthalene carrying additional hydroxy and isopropyl substituents at positions 1 and 2 respectively (the 1S,2S,4aS,8aS-diastereomer). It is a eudesmane sesquiterpenoid, a secondary alcohol and a homoallylic alcohol.

InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13+,14-,15-/m0/s1

(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol

[C][=C][C][C][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][#C][Ring1][O]

CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@]5(C)[C@H]6[C@H](O)C[C@@H](C(C)C)[C@]6(COC(C)=O)CC[C@@]5(C)[C@@H]4[C@@H](O)C[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O

The molecule is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an acetate ester, a diol, a triterpenoid saponin, a monosaccharide derivative and a beta-D-glucoside.

InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1

[(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch1][S][O][C@H1][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Branch1][C][C][C][=C][C][C@][Branch1][C][C][C@H1][C@H1][Branch1][C][O][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@][Ring1][=Branch2][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][Branch2][C@@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=C][C][Ring2][Ring2][=Branch1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][P][O]

CC1=CCC(C(C)C=O)CC1

The molecule is a monoterpenoid that is propanal substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a metabolite. It is a monoterpenoid and an aldehyde. It derives from a hydride of a p-menthane.

InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3

2-(4-methylcyclohex-3-en-1-yl)propanal

[C][C][=C][C][C][Branch1][#Branch1][C][Branch1][C][C][C][=O][C][C][Ring1][#Branch2]

CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

The molecule is a tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. It has a role as a microtubule-stabilising agent, a metabolite, a human metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid and a taxane diterpenoid. It derives from a baccatin III.

InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[C][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][C@@][Branch1][C][C][C@H1][Branch2][=Branch1][O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][Branch2][Ring2][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring2][N][C][Ring2][Ring1][=N][Branch1][C][C][C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][O][C@@H1][Ring1][Branch2][C][C@@H1][Ring2][Branch1][=Branch1][O]

CC(C)(COP(=O)(O)O)C(O)C([O-])=NCCC([O-])=NCCS

The molecule is a phosphopantetheine anion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a pantetheine 4'-phosphate.

InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2

[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate

[C][C][Branch1][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S]

O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

The molecule is a perfluoroalkanesulfonic acid that is hexane-1-sulfonic acid in which all thirteen of the hydrogens that are attached to carbons have been replaced by fluorines.

InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid

[O][=S][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]

O=S([O-])O

The molecule is a sulfur oxoanion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate base of a sulfurous acid. It is a conjugate acid of a sulfite.

InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1

hydrogen sulfite

[O][=S][Branch1][C][O-1][O]

N[C@@H](CC(C(=O)[O-])C(=O)[O-])C(=O)O

The molecule is a tricarboxylic acid dianion that is obtained from gamma-carboxy-L-glutamic acid by removal of a proton from each of the carboxy groups and protonation of the amino group; the resulting entity has an overall charge of 2-. It is an ammonium ion derivative and a tricarboxylic acid dianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion. It is a conjugate acid of a gamma-carboxy-L-glutamate(3-).

InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-/m0/s1

(3S)-3-azaniumylpropane-1,1,3-tricarboxylate

[N][C@@H1][Branch1][#C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]

CC(=O)ON(C(C)=O)c1ccc2c(c1)Cc1ccccc1-2

The molecule is a 2-acetamidofluorene compound in which the parent 2-acetamidofluorene is substituted on nitrogen by an acetoxy group. It has a role as a carcinogenic agent and a mutagen.

InChI=1S/C17H15NO3/c1-11(19)18(21-12(2)20)15-7-8-17-14(10-15)9-13-5-3-4-6-16(13)17/h3-8,10H,9H2,1-2H3

[acetyl(9H-fluoren-2-yl)amino] acetate

[C][C][=Branch1][C][=O][O][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]

O.O.O=S(=O)([O-])[O-].[Mn+2]

The molecule is a hydrate that is the dihydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.

InChI=1S/Mn.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2

manganese(2+);sulfate;dihydrate

[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Mn+2]

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C

The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.

InChI=1S/C48H97N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35-38-41-48(52)49-46(44-56-57(53,54)55-43-42-50(4,5)6)47(51)40-37-34-31-28-26-27-30-33-36-39-45(2)3/h37,40,45-47,51H,7-36,38-39,41-44H2,1-6H3,(H-,49,52,53,54)/b40-37+/t46-,47+/m0/s1

[(E,2S,3R)-2-(hexacosanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]