Datasets:

liupf

/

ChEBI-20-MM

like 1

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

The molecule is a steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17. It is a steroid ester, an androstanoid and an acetate ester. It derives from a hydride of a 5alpha-androstane.

InChI=1S/C21H34O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h15-19H,4-13H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1

[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

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

O=C1N=C(O)CCC1N1C(=O)c2ccccc2C1=O

The molecule is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group. It is a member of piperidones and a member of phthalimides.

InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)

2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

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

OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)[C@H](O)[C@@H]1O

The molecule is an N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a conjugate base of a coformycin(1+).

InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1

(2R,3R,4S,5R)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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

C=C1C[C@]23C[C@H]1CC[C@H]2C1=CC(=O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O

The molecule is a tetracyclic diterpenoid obtained by catabolism of gibberellin A51. It has a role as a metabolite. It is a dicarboxylic acid, an enone and a tetracyclic diterpenoid. It derives from a gibberellin A51. It derives from a hydride of an ent-gibberellane.

InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1

(1R,2S,3S,4R,9R,12R)-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylic acid

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

COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CCC[C@@]([C@@H](C)O)(C1)[C@H]23

The molecule is a monoterpenoid indole alkaloid that is (-)-vincadifformine which carries a hydroxy group at position 19R. A natural product found in several plant species including Catharanthus roseus and Vinca minor. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an alkaloid ester, a secondary alcohol, an Aspidosperma alkaloid, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-minovincinine(1+). It is an enantiomer of a (+)-minovincinine.

InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/t13-,19+,20+,21+/m1/s1

methyl (1R,12R,19R)-12-[(1R)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

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

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

The molecule is a branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine.

InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid

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

NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O

The molecule is a dipeptide. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a L-prolino group and a L-lysine residue.

InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1

(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

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

CCCC(S)CCOC(C)=O

The molecule is an acetate ester obtained by formal O-acetylation of 3-mercaptohexanol. It has a role as a Saccharomyces cerevisiae metabolite. It is an acetate ester and an alkanethiol. It derives from a 3-mercaptohexanol.

InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3

3-sulfanylhexyl acetate

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

CC[C@H](C)[C@H](CC1CC1C/C=C\C[C@@H](O)[C@@H](CC)C(=O)[O-])OC

The molecule is the conjugate base of methoxymycolic acid type-3 (IX'). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.

InChI=1S/C19H34O4/c1-5-13(3)18(23-4)12-15-11-14(15)9-7-8-10-17(20)16(6-2)19(21)22/h7-8,13-18,20H,5-6,9-12H2,1-4H3,(H,21,22)/p-1/b8-7-/t13-,14?,15?,16+,17+,18-/m0/s1

(Z,2R,3R)-2-ethyl-3-hydroxy-7-[2-[(2S,3S)-2-methoxy-3-methylpentyl]cyclopropyl]hept-5-enoate

[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][C][C][C][C][Ring1][Ring1][C][/C][=C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC

The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a protein kinase C agonist and a calcium channel agonist. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid.

InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1

[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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

Cc1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C3c1ccccc1)O[C@H](c1ccccc1)CC2=O

The molecule is an organic heterotetracyclic compound that is 8,12-dihydro-2H,9H-pyrano[2,3-a]xanthene-4,9,11(3H,10H)-trione substituted by methyl groups at positions 6, 8, 8, 10 and 10 and phenyl groups at positions 2 and 12 respectively (the S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.

InChI=1S/C33H30O6/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)38-28(23)24-22(19-14-10-7-11-15-19)25-29(36)32(2,3)31(37)33(4,5)30(25)39-27(17)24/h6-15,21-22,35H,16H2,1-5H3/t21-,22?/m0/s1

(2S)-5-hydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,9,11-trione

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

COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O

The molecule is an oxazolidinone that is N-(2,6-dimethylphenyl)-2-methoxyacetamide in which the amide hydrogen is replaced by a 2-oxo-1,3-oxazolidin-3-yl group. A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns. It has a role as an agrochemical. It is an aromatic amide, an oxazolidinone, a carbohydrazide, an ether and an anilide fungicide.

InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3

N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide

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

CCOC(=O)[C@H](Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl

The molecule is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has R configuration. It derives from a (R)-carfentrazone. It is an enantiomer of a (S)-carfentrazone-ethyl.

InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3/t10-/m1/s1

ethyl (2R)-2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate

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

CN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)O.[Na+]

The molecule is a organic sodium salt that is the monosodium salt of thiosultap. It has a role as an insecticide. It contains a thiosultap(1-).

InChI=1S/C5H13NO6S4.Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);/q;+1/p-1

sodium;2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane

[C][N][Branch1][C][C][C][Branch1][O][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O].[Na+1]

CO/N=C/C(C)C

The molecule is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. It derives from a 2-methylpropanal oxime.

InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+

(E)-N-methoxy-2-methylpropan-1-imine

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

CCC(C)CCCCCCCCCCCC(=O)O

The molecule is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 13. It has a role as a Caenorhabditis elegans metabolite and a mammalian metabolite. It is a long-chain fatty acid, a methyl-branched fatty acid and a saturated fatty acid.

InChI=1S/C16H32O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)

13-methylpentadecanoic acid

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

O=CCC(=O)[O-]

The molecule is a 3-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-oxopropanoic acid.

InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1

3-oxopropanoate

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

CCCCCC/C=C/CCCCCCCCCC(=O)[O-]

The molecule is a vaccenate(1-) having a trans- double bond. It has a role as a human metabolite. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a trans-vaccenic acid.

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+

(E)-octadec-11-enoate

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

O=C(O)c1cc(O)c(O)c(Br)c1

The molecule is a dihydroxybenzoic acid that is 4,5-dihydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a marine xenobiotic metabolite. It is a member of bromobenzenes and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4,5-dihydroxybenzoate.

InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)

3-bromo-4,5-dihydroxybenzoic acid

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

C/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)/C=C(\C)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O)C(=O)O

The molecule is a hydroxy monocarboxylic acid that is an intermediate in the biosynthesis of rifamycin. It has a role as a bacterial metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a hydroxy-1,4-naphthoquinone.

InChI=1S/C35H47NO10/c1-15(10-9-11-16(2)35(45)46)28(38)20(6)32(42)22(8)33(43)21(7)29(39)17(3)12-18(4)30(40)27-26-23(13-19(5)31(27)41)34(44)24(36)14-25(26)37/h9-15,17,20-22,28-29,32-33,38-39,41-43H,36H2,1-8H3,(H,45,46)/b10-9+,16-11+,18-12+/t15-,17?,20+,21+,22+,28-,29-,32+,33+/m0/s1

(2E,4E,6S,7S,8R,9R,10R,11R,12R,13S,15E)-17-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-7,9,11,13-tetrahydroxy-2,6,8,10,12,14,16-heptamethyl-17-oxoheptadeca-2,4,15-trienoic acid

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

O=C(O)C(=O)Cc1ccc([O-])cc1

The molecule is a 2-oxo monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a (4-hydroxyphenyl)pyruvic acid.

InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1

3-(4-hydroxyphenyl)-2-oxopropanoate

[O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O-1][C][=C][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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H]1O

The molecule is an amino tetrasaccharide consisting of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-glucosamine joined together in sequence by (1->3), (1->4) and (1->4) glycosidic linkages. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine.

InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)49-26-14(30-8(2)36)18(40)23(12(6-34)48-26)50-28-21(43)24(16(38)10(4-32)47-28)51-27-20(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-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][=C][O]

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C

The molecule is a triacylglycerol 52:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isononadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1.

InChI=1S/C55H104O6/c1-5-7-9-11-13-15-17-19-20-23-27-31-35-39-43-47-54(57)60-50-52(49-59-53(56)46-42-38-34-30-26-18-16-14-12-10-8-6-2)61-55(58)48-44-40-36-32-28-24-21-22-25-29-33-37-41-45-51(3)4/h19-20,51-52H,5-18,21-50H2,1-4H3/b20-19-/t52-/m0/s1

[(2S)-1-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropan-2-yl] 17-methyloctadecanoate

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

COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O

The molecule is a lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has a role as a phytoestrogen, a plant metabolite, an angiogenesis inhibitor and an anti-asthmatic agent. It is a polyphenol, a lignan and a gamma-lactone.

InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

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

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO

The molecule is an organic cation that is the conjugate acid of 5-O-mycaminosyltylonolide, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-mycaminosyltylonolide.

InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1

[(2R,3R,4S,5S,6R)-2-[[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]-dimethylazanium

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

CCC(C)[C@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](C)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=N)O)N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(O)=N[C@H](C(O)=N[C@H](C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)O)C(C)O)C(C)C

The molecule is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.

InChI=1S/C130H217N39O33/c1-12-73(8)105(125(197)163-104(72(6)7)124(196)166-107(76(11)171)127(199)168-59-33-46-91(168)120(192)156-85(45-31-57-143-130(141)142)116(188)165-106(75(10)170)128(200)169-60-34-48-93(169)129(201)202)164-119(191)89(63-95(139)173)159-114(186)84(44-24-30-56-136)155-117(189)88(62-78-37-17-14-18-38-78)158-118(190)87(61-77-35-15-13-16-36-77)157-108(180)74(9)149-122(194)102(70(2)3)162-123(195)103(71(4)5)161-121(193)92-47-32-58-167(92)126(198)90(64-96(140)174)160-115(187)86(49-50-94(138)172)154-101(179)69-148-113(185)83(43-23-29-55-135)153-100(178)68-147-112(184)82(42-22-28-54-134)152-99(177)67-146-111(183)81(41-21-27-53-133)151-98(176)66-145-110(182)80(40-20-26-52-132)150-97(175)65-144-109(181)79(137)39-19-25-51-131/h13-18,35-38,70-76,79-93,102-107,170-171H,12,19-34,39-69,131-137H2,1-11H3,(H2,138,172)(H2,139,173)(H2,140,174)(H,144,181)(H,145,182)(H,146,183)(H,147,184)(H,148,185)(H,149,194)(H,150,175)(H,151,176)(H,152,177)(H,153,178)(H,154,179)(H,155,189)(H,156,192)(H,157,180)(H,158,190)(H,159,186)(H,160,187)(H,161,193)(H,162,195)(H,163,197)(H,164,191)(H,165,188)(H,166,196)(H,201,202)(H4,141,142,143)/t73?,74-,75?,76?,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,102-,103-,104-,105-,106-,107-/m0/s1

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

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

COC(=O)C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

The molecule is a steroid acid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16-carboxylic acid.

InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16?,17-,19+,21-,22-,23-/m0/s1

methyl (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate

[C][O][C][=Branch1][C][=O][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@@H1][Branch1][C][O][C][C@][Ring1][P][Branch1][C][C][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

The molecule is a disaccharide derivative that consists of eriodictyol substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant. It is a disaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside, a member of 4'-hydroxyflavanones and a rutinoside. It derives from an eriodictyol.

InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

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

C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C1

The molecule is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a cyclodepsipeptide and a member of indoles.

InChI=1S/C36H46N4O6/c1-21-15-22(2)17-24(4)46-33(42)19-31(26-11-13-28(41)14-12-26)39-35(44)32(18-27-20-37-30-10-8-7-9-29(27)30)40(6)36(45)25(5)38-34(43)23(3)16-21/h7-15,20,22-25,31-32,37,41H,16-19H2,1-6H3,(H,38,43)(H,39,44)/b21-15+/t22-,23-,24-,25-,31+,32+/m0/s1

(4R,7R,10S,13S,15E,17R,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

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

CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCc1ccc(-c2ccccc2)cc1

The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-([1,1'-biphenyl]-4-yl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.

InChI=1S/C44H71NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-37(47)40(49)36(32-53-44-43(52)42(51)41(50)38(31-46)54-44)45-39(48)26-21-15-12-13-17-22-33-27-29-35(30-28-33)34-23-18-16-19-24-34/h16,18-19,23-24,27-30,36-38,40-44,46-47,49-52H,2-15,17,20-22,25-26,31-32H2,1H3,(H,45,48)/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-(4-phenylphenyl)octanamide

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

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)CCCCCCCCC(=O)O

The molecule is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of decanedioic acid. It derives from a sebacic acid. It is a conjugate acid of a decanedioyl-CoA(5-).

InChI=1S/C31H52N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h17-19,24-26,30,43-44H,3-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/m1/s1

10-[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]ethylsulfanyl]-10-oxodecanoic acid

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

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](C(=O)[O-])[C@@H](O)[C@@H]1O

The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-D-mannosaminouronic acid. It is a conjugate base of an UDP-N-acetyl-D-mannosaminouronic acid.

InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16?/m1/s1

(2S,3S,4R,5S)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3,4-dihydroxyoxane-2-carboxylate

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

CCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C

The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

InChI=1S/C46H91NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(50)47-38(36-55-46-45(54)44(53)43(52)40(35-48)56-46)42(51)39(49)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-40,42-46,48-49,51-54H,4-36H2,1-3H3,(H,47,50)/t38-,39+,40+,42-,43+,44-,45+,46+/m0/s1

N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]tricosanamide

[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][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][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]

CCCCCCCCCCCCCCCc1cccc(OCC)c1C(O)=Nc1ccc(Cl)c(C(F)(F)F)c1

The molecule is a benzamide obtained by formal condensation of the carboxy group of 2-ethoxy-6-pentadecylbenzoic acid with one of the amino groups of 4-chloro-3-(trifluoromethyl)aniline. It has a role as a histone acetyltransferase activator. It is a member of benzamides, an aromatic ether, a member of monochlorobenzenes and an organofluorine compound.

InChI=1S/C31H43ClF3NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-19-17-20-28(38-4-2)29(24)30(37)36-25-21-22-27(32)26(23-25)31(33,34)35/h17,19-23H,3-16,18H2,1-2H3,(H,36,37)

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxy-6-pentadecylbenzamide

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O]

N[C@@H](CCC(O)=NCCS(=O)(=O)O)C(=O)O

The molecule is a dipeptide zwitterion that is glutaurine in which a proton has been transferred from the carboxy group to the alpha-amino group. It has a role as an anticonvulsant, an anxiolytic drug and a hormone. It is a conjugate acid of a glutaurine(1-). It is a tautomer of a glutaurine.

InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1

(2S)-2-azaniumyl-5-oxo-5-(2-sulfoethylamino)pentanoate

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

O=C(O)CF

The molecule is a haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has a role as an EC 4.2.1.3 (aconitate hydratase) inhibitor. It is an organofluorine compound and a haloacetic acid. It is a conjugate acid of a fluoroacetate.

InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)

2-fluoroacetic acid

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

COc1c(SC)c(CCN(C)C)c2ssc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3sc2c1OC

The molecule is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is an aromatic ether, an aryl sulfide, a tertiary amino compound, an organic heterotetracyclic compound and an organosulfur heterocyclic compound.

InChI=1S/C39H57N3O6S7/c1-40(2)19-16-22-31(49-13)25(43-7)28(46-10)37-34(22)52-38-29(47-11)26(44-8)32(50-14)23(17-20-41(3)4)35(38)54-55-36-24(18-21-42(5)6)33(51-15)27(45-9)30(48-12)39(36)53-37/h16-21H2,1-15H3

2-[14,19-bis[2-(dimethylamino)ethyl]-6,7,11,12,21,22-hexamethoxy-5,13,20-tris(methylsulfanyl)-2,9,16,17-tetrathiatetracyclo[16.4.0.03,8.010,15]docosa-1(22),3,5,7,10,12,14,18,20-nonaen-4-yl]-N,N-dimethylethanamine

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

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

The molecule is a UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-).

InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1

[(2R,3R,4R,5S,6R)-3-amino-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (3R)-3-hydroxytetradecanoate

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

CN1c2c([O-])nc(=N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1

The molecule is a 5-methyltetrahydrofolate and a dicarboxylic acid dianion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydrofolic acid.

InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1

(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate

[C][N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][C][C@@H1][Ring1][N][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C]

Oc1ccc([C@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3[C@@H]2c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1

The molecule is a benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It is isolated from Dryobalanops oblongifolia. It has a role as a plant metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol.

InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1+/t38-,39+,41+,42+/m0/s1

5-[(E)-2-[(2S,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol

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

CC(C)=CCOc1c(C)cc(O)c2c1C(O)Oc1ccc(CC=C(C)C)c(O)c1C2=O

The molecule is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one which is substituted by hydroxy groups at positions 1, 6, and 10, a 3,3-dimethylallyl group at position 2, a 3,3-dimethylallyloxy group at position 7, and a methyl group at position 8. It is a lactol, a cyclic ketone, a dibenzooxepine, an arugosin A and a polyphenol. It is a tautomer of an arugosin A (hydroxy-aldehyde form).

InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-18-20(22(16)27)23(28)19-17(26)12-15(5)24(21(19)25(29)31-18)30-11-10-14(3)4/h6,8-10,12,25-27,29H,7,11H2,1-5H3

1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one

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

CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CSC(c3ccccc3[O-])=N2)N1

The molecule is a monocarboxylic acid anion that is the conjugate base of yersiniabactin, obtained from the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a yersiniabactin.

InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/p-1/t12-,13+,15+,17?,21+/m0/s1

(4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylate

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

C[C@@H]1O[C@@H](OCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O

The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-9-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid. It is a conjugate acid of an oscr#3(1-).

InChI=1S/C15H26O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h6,8,11-13,15-17H,2-5,7,9-10H2,1H3,(H,18,19)/b8-6+/t11-,12+,13+,15+/m0/s1

(E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid

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

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

The molecule is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-hexaprenyl group at position 6. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.

InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione

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

CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

The molecule is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.

InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1

(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol

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

N#[N+]c1ccccc1[N+](=O)[O-]

The molecule is the aromatic diazonium ion formed from diazotisation of the amino group in 2-nitroaniline. It has a role as a hapten.

InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1

2-nitrobenzenediazonium

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

CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1COP(=O)([O-])[O-]

The molecule is dianion of drimenol phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a member of octahydronaphthalenes and a sesquiterpenoid. It derives from a drimenol.

InChI=1S/C15H27O4P/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-19-20(16,17)18/h6,12-13H,5,7-10H2,1-4H3,(H2,16,17,18)/p-2/t12-,13-,15+/m0/s1

[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl phosphate

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

CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1

The molecule is a carboxylic ester obtained by formal condensation between 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and (4-fluoro-3-phenoxyphenyl)(hydroxy)acetonitrile. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an organofluorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.

InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

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

C/C=C/COP(=O)(O)OP(=O)(O)O

The molecule is an organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol. It derives from a crotyl alcohol.

InChI=1S/C4H10O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-3H,4H2,1H3,(H,8,9)(H2,5,6,7)/b3-2+

[(E)-but-2-enyl] phosphono hydrogen phosphate

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

O=c1ccc2nccc3c4ccccc4n1c23

The molecule is an indole alkaloid that is 6H-indolo[3,2,1-de][1,5]naphthyridine substituted by an oxo group at position 6. It has a role as a metabolite and an antimycobacterial drug. It is an indole alkaloid, an organic heterotetracyclic compound and an enone.

InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H

1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one

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

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

The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine; major species at pH 7.3. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine.

InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1

[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

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

CC(COCOCC1CO1)([N+](=O)[O-])[N+](=O)[O-]

The molecule is a C-nitro compound consisting of methanediol having a glycidyl group attached to one oxygen and a 2,2-dinitropropyl group attached to the other. It is a C-nitro compound, an epoxide and an acetal. It contains a glycidyl group. It derives from a methanediol.

InChI=1S/C7H12N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3

2-(2,2-dinitropropoxymethoxymethyl)oxirane

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

O=C1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

The molecule is a tetrahydroxycyclohexanone that is cyclohexanone having four hydroxy groups located at positions 2, 3, 4 and 5 (the 2S,3R,4S,5R-diastereomer). It derives from a scyllo-inositol.

InChI=1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1

(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclohexan-1-one

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

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)CC12C=CC=CC1O2

The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-(1,2-epoxy-1,2-dihydrophenyl)acetic acid. It is a conjugate acid of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-).

InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t16-,17?,21-,22-,23+,27-,29?/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] 2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanethioate

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

COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O)c(OC)c2)ccc1O

The molecule is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a furofuran and a polyphenol.

InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1

4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol

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

CC(C)=CCc1cc(CC(=O)C(=O)O)ccc1[O-]

The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-dimethylallyl-4-hydroxyphenylpyruvic acid.

InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1

3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoate

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

O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12

The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-beta-D-glucopyranoside. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-beta-D-glucopyranoside.

InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/p-1/t12-,15-,17+,18-,21+/m1/s1

4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2,6-dihydroxyphenolate

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

CCOP(=O)=[OH+]

The molecule is a phosphonic ester that is the monoethyl ester of phosphonic acid. A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It is a conjugate acid of a fosetyl(1-).

InChI=1S/C2H5O3P/c1-2-5-6(3)4/h2H2,1H3/p+1

ethoxy-hydroxy-oxophosphanium

[C][C][O][P][=Branch1][C][=O][=OH1+1]

COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O

The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a dihydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin.

InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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

CCC1=C(c2ccc(OC)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-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester.

InChI=1S/C22H24O4/c1-6-18-19-12-11-17(25-14(2)23)13-20(19)26-22(3,4)21(18)15-7-9-16(24-5)10-8-15/h7-13H,6H2,1-5H3

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

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

C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

The molecule is a sterol 3-beta-D-glucoside that has epiandrosterone as the sterol component. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 17-oxo steroid. It derives from an epiandrosterone.

InChI=1S/C25H40O7/c1-24-9-7-14(31-23-22(30)21(29)20(28)18(12-26)32-23)11-13(24)3-4-15-16-5-6-19(27)25(16,2)10-8-17(15)24/h13-18,20-23,26,28-30H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,20+,21-,22+,23+,24-,25-/m0/s1

(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

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

O=C([O-])CS(=O)(=O)[O-]

The molecule is an organosulfonate oxoanion that is the dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups. It is a monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a sulfoacetic acid.

InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2

2-sulfonatoacetate

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

CCc1c2c(nc3ccc([O-])cc13)-c1cc([C@@](O)(CC)C(=O)O)c(CO)c(=O)n1C2

The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of SN-38 carboxylic acid, obtained from the deprotonation of the carboxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a SN-38 carboxylic acid.

InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1

(2S)-2-[12-ethyl-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoate

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

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

The molecule is an aminopyrrolidine that is D-proline substituted by a amino group at position 5 and a methyl group at position 3. It is a pyrrolidinemonocarboxylic acid, an aminopyrrolidine, a D-proline derivative and a D-alpha-amino acid.

InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1

(2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid

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

O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3

The molecule is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antifungal agent. It is a cyclic ketone, an oxacycle, an organic heteropentacyclic compound, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.

InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2

3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one

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

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

The molecule is a branched oligosaccharide phosphate comprising a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino pentasaccharide.

InChI=1S/C38H67N2O33P/c1-10(46)40-17-20(53)18(51)15(8-44)64-33(17)71-32-30(73-74(61,62)63-3-2-39)23(56)25(12(48)5-41)66-36(32)69-29-24(57)35(67-26-11(47)4-38(60,37(58)59)72-28(26)14(50)7-43)68-27(13(49)6-42)31(29)70-34-22(55)21(54)19(52)16(9-45)65-34/h11-36,41-45,47-57,60H,2-9,39H2,1H3,(H,40,46)(H,58,59)(H,61,62)/t11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25-,26-,27-,28-,29-,30+,31-,32+,33-,34+,35+,36-,38?/m1/s1

(4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid

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

CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1.O=C(O)/C=C\C(=O)O

The molecule is a maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It contains a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+).

InChI=1S/C16H22INO.C4H4O4/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15;5-3(6)1-2-4(7)8/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b8-3+;2-1-

(Z)-but-2-enedioic acid;7-[[(E)-3-iodoprop-2-enyl]-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol

[C][C][C][N][Branch1][Branch1][C][/C][=C][/I][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]

Oc1cc(O)c(Cl)nc1O

The molecule is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine.

InChI=1S/C5H4ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,8-9H,(H,7,10)

6-chloro-3,5-dihydroxy-1H-pyridin-2-one

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

COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1

The molecule is a member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. It has a role as an antineoplastic agent and a plant metabolite. It is a resorcinol, an aromatic ether, a polyketide and a member of dihydrochalcones.

InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3

1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one

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

COc1cc(OC)nc(N=C(O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1

The molecule is a N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea and a member of pyrimidines.

InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide

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

CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)OC(O)[C@@H]2N=C(C)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O

The molecule is a branched oligosacharide consisting of a tetrasaccharide chain of deamino-alpha-neuraminyl (KDN), beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3), to the reducing-end N-acetyl-D-galactosamine residue of which is also linked (2->6) a single KDN or a (2->8)-linked chain of KDN residues, the number of KDN residues in the chain ranging between 1 and 9, with an average of 3. The diagram shows the structure with 3 KDN residues in the side-chain.

InChI=1S/C58H94N2O48/c1-14(67)59-27-41(100-49-28(60-15(2)68)42(35(81)22(9-63)98-49)101-50-40(86)47(36(82)23(10-64)99-50)108-58(54(94)95)6-19(72)30(76)44(106-58)34(80)21(74)8-62)39(85)26(97-48(27)87)13-96-55(51(88)89)3-16(69)31(77)45(104-55)37(83)24(11-65)103-57(53(92)93)5-18(71)32(78)46(107-57)38(84)25(12-66)102-56(52(90)91)4-17(70)29(75)43(105-56)33(79)20(73)7-61/h16-50,61-66,69-87H,3-13H2,1-2H3,(H,59,67)(H,60,68)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/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-,55+,56+,57+,58-/m0/s1

(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4,5-dihydroxyoxane-2-carboxylic acid

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

COc1nc(=N)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

The molecule is a purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G). It has a role as an antineoplastic agent, a DNA synthesis inhibitor and a prodrug. It is a purine nucleoside, a beta-D-arabinoside and a monosaccharide derivative. It derives from a guanine and a 9-beta-D-arabinofuranosylguanine.

InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

(2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

[C][O][C][=N][C][=Branch1][C][=N][NH1][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]

CNCCCN1c2ccccc2CCc2ccccc21

The molecule is a dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a dibenzoazepine and a secondary amino compound.

InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine

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

COc1cc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)ccc1O

The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta. It has a role as a plant metabolite, an animal metabolite, an antimicrobial agent and an antineoplastic agent. It is a benzoate ester, a monoterpenoid, a phenol, a monomethoxybenzene and a carbobicyclic compound. It derives from a (-)-borneol and a vanillic acid.

InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12-,15+,18+/m0/s1

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate

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

CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12

The molecule is a member of guanidines, a carboxamidine, a member of hydrazines and a member of indoles. It has a role as a serotonergic agonist and a gastrointestinal drug.

InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+

1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

[C][C][C][C][C][N][C][=Branch1][C][=N][N][/N][=C][/C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2]

C/C(C(=O)[O-])=C(\CC(=O)[O-])C(=O)[O-]

The molecule is tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (Z)-but-2-ene-1,2,3-tricarboxylic acid.

InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-

(Z)-but-2-ene-1,2,3-tricarboxylate

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

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

The molecule is a 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has a role as a human urinary metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1) steroid.

InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1

(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione

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

C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5O[C@@H](OC)C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32

The molecule is a limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an epoxide, a limonoid, a secondary alcohol, a tertiary alcohol and a methyl ester. It derives from a tiglic acid.

InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21-,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1

dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,4R,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

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

C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F

The molecule is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane.

InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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

Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1

The molecule is amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of benzophenones, a substituted aniline, an aromatic amino acid and an organobromine compound. It derives from an amfenac. It is a conjugate acid of a bromfenac(1-).

InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)

2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

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

O=C(O)CCCCCBr

The molecule is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. It derives from a hexanoic acid.

InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)

6-bromohexanoic acid

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

C/C=C/c1ccc(OC)cc1

The molecule is a monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4. It has a role as a plant metabolite.

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

1-methoxy-4-[(E)-prop-1-enyl]benzene

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

O=P([O-])([O-])O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O

The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienol 1-phosphate; major species at pH 7.3. It is a conjugate base of a valienol 1-phosphate.

InChI=1S/C7H13O8P/c8-2-3-1-4(15-16(12,13)14)6(10)7(11)5(3)9/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1

[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] phosphate

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

O=C(O)C(=O)c1cc([O-])cc(O)c1

The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxyphenylglyoxylic acid, obtained by deprotonation of the carboxy group.

InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1

3-hydroxy-5-oxalophenolate

[O][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2]

COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc([O-])c3c2=O)cc1

The molecule is a flavonoid oxoanion that is a dianionic form of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate.

InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-5-oxido-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate

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

COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O

The molecule is a glycosyloxyflavone that is luteolin substituted by a methoxy group at position 6 and an alpha-L-rhamnosyl moiety at position 7 via a glycosidic linkage. It is an alpha-L-rhamnoside, a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a luteolin.

InChI=1S/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1

2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

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

CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO

The molecule is a cationic sphingoid that is the conjugate acid of 4-hydroxysphing-8-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-8-sphingenine.

InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10+/t16-,17+,18-/m0/s1

[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium

[C][C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]

COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O

The molecule is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by a acetyloxy group at position 4, a hydroxy group at position 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a diester, a member of xanthones, a member of phenols, an acetate ester and a methyl ester.

InChI=1S/C18H16O7/c1-9-7-12(20)15-13(8-9)25-18(17(22)23-3)11(16(15)21)5-4-6-14(18)24-10(2)19/h4-8,14,20H,1-3H3/t14-,18+/m1/s1

methyl (4R,4aS)-4-acetyloxy-8-hydroxy-6-methyl-9-oxo-4H-xanthene-4a-carboxylate

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

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

The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of L-proline. It derives from a L-arginine and a L-proline.

InChI=1S/C11H21N5O3/c12-7(3-1-5-15-11(13)14)9(17)16-6-2-4-8(16)10(18)19/h7-8H,1-6,12H2,(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

[N][=C][Branch1][C][N][N][C][C][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@H](N)P(=O)(O)O

The molecule is an optically active phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is an enantiomer of a (S)-(1-aminoethyl)phosphonic acid.

InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1

[(1R)-1-aminoethyl]phosphonic acid

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

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C

The molecule is a dicarboxylic acid monoester resulting from the formal condensation of the hydroxy group of cholesterol with one of the carboxy groups of succinic acid. A detergent that is often used to replace cholesterol in protein crystallography, biochemical studies of proteins, and pharmacology. It has a role as a detergent. It is a cholestane ester, a dicarboxylic acid monoester and a hemisuccinate. It derives from a cholesterol.

InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1

4-[[(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]-4-oxobutanoic acid

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

Cc1cc2cc3cc(O)cc(O)c3c(O)c2c(=O)o1

The molecule is a naphtho-gamma-pyrone that is 1H-benzo[g]isochromen-1-one substituted by a methyl group at position 3 and hydroxy groups at positions 7, 9 and 10. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a lactone and a naphtho-alpha-pyrone.

InChI=1S/C14H10O5/c1-6-2-7-3-8-4-9(15)5-10(16)11(8)13(17)12(7)14(18)19-6/h2-5,15-17H,1H3

7,9,10-trihydroxy-3-methylbenzo[g]isochromen-1-one

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

C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O

The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#28-CoA; major species at pH 7.3. It is a conjugate base of an oscr#28-CoA.

InChI=1S/C43H76N7O21P3S/c1-28-29(51)23-30(52)42(68-28)65-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-33(54)75-22-20-45-32(53)18-19-46-40(57)37(56)43(2,3)25-67-74(63,64)71-73(61,62)66-24-31-36(70-72(58,59)60)35(55)41(69-31)50-27-49-34-38(44)47-26-48-39(34)50/h26-31,35-37,41-42,51-52,55-56H,4-25H2,1-3H3,(H,45,53)(H,46,57)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t28-,29+,30+,31+,35+,36+,37-,41+,42+/m0/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

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

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

The molecule is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctadecanoic acid (3-hydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from an octadecanoate. It is a conjugate base of a 3-hydroxyoctadecanoic acid.

InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1

3-hydroxyoctadecanoate

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

CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O

The molecule is the conjugate base of sulfolipid-1 arising from deprotonation of the sulfate OH group. It is an organosulfate oxoanion, a trehalose sulfate and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose. It is a conjugate base of a sulfolipid I.

InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/p-1/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1

[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]oxy-6-[[(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]oxymethyl]oxan-3-yl] sulfate

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

O=C(O)[C@@H](CO)O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O

The molecule is a carbohydrate acid which is the 2-(6-phosphono-alpha-D-mannoside) of D-glyceric acid. It is a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 2-(alpha-D-mannosyl)-D-glyceric acid. It is a conjugate acid of a 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate.

InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7+,9+/m1/s1

(2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypropanoic acid

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

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

The molecule is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. It has a role as a human metabolite and a mouse metabolite. It is a prostaglandins Falpha and a monocarboxylic acid. It is a conjugate acid of a prostaglandin F2alpha(1-).

InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

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

O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4

The molecule is an indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity. It has a role as a protein synthesis inhibitor, an antimalarial, a plant metabolite and an anticoronaviral agent. It derives from a hydride of a galanthan.

InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1

(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol

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

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

The molecule is an icosanoid anion that is the conjugate base of 11(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as an algal metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a long-chain fatty acid anion, a HEPE(1-) and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of an 11(R)-HEPE.

InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m0/s1

(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosa-5,8,12,14,17-pentaenoate

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

CC1=[NH+]CCC1

The molecule is an iminium ion obtained by protonation of the imino group of 2-methyl-1-pyrroline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 2-methyl-1-pyrroline.

InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3/p+1

5-methyl-3,4-dihydro-2H-pyrrol-1-ium

[C][C][=NH1+1][C][C][C][Ring1][Branch1]