Datasets:

liupf

/

ChEBI-20-MM

like 1

CC(C)(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

The molecule is an O-acylcarnitine having 3-hydroxyisovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from a 3-hydroxyisovaleric acid.

InChI=1S/C12H23NO5/c1-12(2,17)7-11(16)18-9(6-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3

3-(3-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate

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

CCC(C)CCC(CO)C(C)C

The molecule is a primary alcohol that is 1-heptanol substituted by an isopropyl group at position 2 and a methyl group at position 5. It has a role as a human metabolite. It derives from a hydride of a heptane.

InChI=1S/C11H24O/c1-5-10(4)6-7-11(8-12)9(2)3/h9-12H,5-8H2,1-4H3

5-methyl-2-propan-2-ylheptan-1-ol

[C][C][C][Branch1][C][C][C][C][C][Branch1][Ring1][C][O][C][Branch1][C][C][C]

O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21

The molecule is the 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers. It has a role as a metabolite. It is a member of phenols and a member of 1-benzofurans.

InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3-

(2Z)-4,6-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one

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

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

The molecule is an aspartic acid derivative that is the N-formimidoyl derivative of L-aspartic acid. It has a role as a bacterial xenobiotic metabolite. It is a C4-dicarboxylic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-iminiumylmethyl-L-aspartate and a N-formimidoyl-L-aspartate(2-).

InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1

(2S)-2-(aminomethylideneamino)butanedioic acid

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

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCCCCCCC

The molecule is a sphingomyelin 41:1 in which the N-acyl group and sphingoid base are specified as tricosanoyl and sphingosine respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from a tricosanoic acid.

InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m0/s1

[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

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

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

The molecule is the D-enantiomer of valine. It is a valine and a D-alpha-amino acid. It is a conjugate base of a D-valinium. It is a conjugate acid of a D-valinate. It is an enantiomer of a L-valine. It is a tautomer of a D-valine zwitterion.

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1

(2R)-2-amino-3-methylbutanoic acid

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

CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O

The molecule is a DHET obtained by formal dihydroxylation across the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate.

InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-

(5Z,8Z,11Z)-14,15-dihydroxyicosa-5,8,11-trienoic acid

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

C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O.Cl

The molecule is a hydrochloride that is the monohydrochloride salt of CGP 78608. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a prodrug, a NMDA receptor antagonist and an anticonvulsant. It is a conjugate base of a CGP 78608(1+).

InChI=1S/C11H13BrN3O5P.ClH/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8;/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20);1H/t5-;/m0./s1

[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride

[C][C@@H1][Branch2][Ring1][#Branch2][N][C][C][=C][C][Branch1][C][Br][=C][C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][=N][=Ring1][Branch2][P][=Branch1][C][=O][Branch1][C][O][O].[Cl]

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

The molecule is an amino tetrasaccharide comprising beta-D-glucose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-glucosyl group attached at the 4-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.

InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)13(33)10(5-42-25-19(39)16(36)12(32)7(2-28)44-25)46-24(11)48-22-14(34)8(3-29)45-26(20(22)40)47-21-9(4-30)43-23(41)18(38)17(21)37/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1

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

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

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

The molecule is tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an acryloyl-CoA.

InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-prop-2-enoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

[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]

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

The molecule is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate.

InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+

(E)-3-(2-hydroxyphenyl)prop-2-enoic acid

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

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O

The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-).

InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H2,42,43,44)/b13-11-,18-17-,22-20-,28-26-/t37-/m1/s1

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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

CC[C@@H](C)[C@@H](C(=O)N(C)[C@H](C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)N(C)C(=O)[C@H](CC(=N)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)N=C(O)COC

The molecule is a polypeptide isolated from a marine sponge Theonella sp. and has been found to inhibit the growth of P388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent.

InChI=1S/C72H112N16O16/c1-15-44(8)60(86(13)66(97)54(39-56(74)90)83(10)69(100)58(42(4)5)84(11)64(95)49(78-57(91)40-104-14)36-45-25-18-16-19-26-45)70(101)85(12)59(43(6)7)68(99)82(9)53(35-41(2)3)63(94)80-48(38-55(73)89)61(92)81-50(37-46-27-20-17-21-28-46)65(96)88-34-24-31-52(88)67(98)87-33-23-30-51(87)62(93)79-47(71(102)103)29-22-32-77-72(75)76/h16-21,25-28,41-44,47-54,58-60H,15,22-24,29-40H2,1-14H3,(H2,73,89)(H2,74,90)(H,78,91)(H,79,93)(H,80,94)(H,81,92)(H,102,103)(H4,75,76,77)/t44-,47+,48+,49-,50-,51+,52+,53+,54+,58+,59+,60+/m1/s1

(2S)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[(2-methoxyacetyl)amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

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

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

The molecule is a phosphatidylcholine O-38:5 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid.

InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,31,33,45H,6-13,15,17-19,24,26,28-30,32,34-44H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,33-31-/t45-/m1/s1

[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

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

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

The molecule is a dipeptide formed from L-leucine and L-proline residues. It has a role as a metabolite. It derives from a L-leucine and a L-proline. It is a tautomer of a Leu-Pro zwitterion.

InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1

(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

[C][C][Branch1][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]

CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N=C(O)CCCCCCCCCCCCCCC)C(=O)O

The molecule is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho-L-serine. It has a role as a mouse metabolite. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine(2-).

InChI=1S/C58H110NO11P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)67-50-53(70-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-68-71(65,66)69-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h26,28,53-54H,4-25,27,29-52H2,1-3H3,(H,59,60)(H,63,64)(H,65,66)/b28-26-/t53-,54+/m1/s1

(2S)-2-(hexadecanoylamino)-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

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

Nc1ccc(S(=O)(=O)Nc2ccc(CCCC(=O)O)cc2)cc1

The molecule is a sulfonamide consisting of 4-phenylbutanoic acid with a 4-aminobenzenesulfonamido group at the phenyl 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.

InChI=1S/C16H18N2O4S/c17-13-6-10-15(11-7-13)23(21,22)18-14-8-4-12(5-9-14)2-1-3-16(19)20/h4-11,18H,1-3,17H2,(H,19,20)

4-[4-[(4-aminophenyl)sulfonylamino]phenyl]butanoic acid

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

CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN

The molecule is an acyclic desferrioxamine. It has a role as an iron chelator and a siderophore. It is a conjugate acid of a desferrioxamine B(3-).

InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)

N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide

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

C[C@]12C(=O)C=CC=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4

The molecule is a physalin with antimalarial activity isolated from Physalis angulata. It has a role as an antimalarial. It is an enone, a 6alpha-hydroxy steroid, a lactone, an organic heteroheptacyclic compound and a physalin.

InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3/t12-,14+,15-,16-,18+,19-,23+,24+,25-,26+,27+,28-/m0/s1

(1R,2S,5S,8S,9R,15S,17R,18R,21S,24R,26S,27S)-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,13-diene-4,10,22,29-tetrone

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

CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1

The molecule is a synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antirheumatic drug and an apoptosis inducer. It is a dihydroxyflavone, a hydroxypiperidine, a member of monochlorobenzenes and a tertiary amino compound. It is a conjugate base of an alvocidib(1+).

InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one

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

[Mn+2]

The molecule is a divalent metal cation in which the metal is manganese. It has a role as a cofactor. It is a divalent metal cation, a manganese cation and a monoatomic dication.

InChI=1S/Mn/q+2

manganese(2+)

[Mn+2]

OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

The molecule is a trisaccharide consisting of 2 alpha-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) residues. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp.

InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)34-15-11(26)8(23)5(2-20)32-18(15)33-14-9(24)6(3-21)30-16(29)13(14)28/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11+,12-,13-,14+,15-,16?,17-,18-/m1/s1

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

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

COc1c2n(c3ccc(Cl)cc13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)c1c-2[nH]c2ccc(Cl)cc12

The molecule is 8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione which is substituted by chlorines at positions 2 and 10, hydroxy groups at positions 5a and 8a, a methoxy group at position 14, and a methyl group at position 7 (the 5aR,8aS diastereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.

InChI=1S/C22H15Cl2N3O5/c1-26-19(28)21(30)15-11-7-9(23)3-5-13(11)25-16(15)17-18(32-2)12-8-10(24)4-6-14(12)27(17)22(21,31)20(26)29/h3-8,25,30-31H,1-2H3/t21-,22+/m1/s1

(11S,15R)-7,20-dichloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17(22),18,20-octaene-12,14-dione

[C][O][C][=C][N][Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C@][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@][Ring1][=Branch2][Branch1][C][O][C][=C][Ring2][Ring1][Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1]

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

The molecule is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 6-oxo steroid. It has a role as a plant growth stimulator.

InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1

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

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

CC(C)=CCc1cc2c(c(CC=C(C)C)c1O)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O

The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6 and 8. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.

InChI=1S/C25H28O5/c1-14(2)5-7-17-13-20-22(28)23(29)24(16-8-10-18(26)11-9-16)30-25(20)19(21(17)27)12-6-15(3)4/h5-6,8-11,13,23-24,26-27,29H,7,12H2,1-4H3/t23-,24+/m0/s1

(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

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

CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCC

The molecule is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-).

InChI=1S/C17H31O13P/c1-3-5-10(18)27-7-9(29-11(19)6-4-2)8-28-31(25,26)30-17-15(23)13(21)12(20)14(22)16(17)24/h9,12-17,20-24H,3-8H2,1-2H3,(H,25,26)/t9-,12?,13-,14+,15-,16-,17?/m1/s1

[(2R)-2-butanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] butanoate

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

C=CCC(O)C/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

The molecule is a glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain. It derives from a glucobrassicanapin(1-). It is a conjugate base of a gluconapoleiferin.

InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/b13-8+/t6?,7-,9-,10+,11-,12+/m1/s1

[(E)-[3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhex-5-enylidene]amino] sulfate

[C][=C][C][C][Branch1][C][O][C][/C][=Branch1][O][=N][\O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][S][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@@]12O[C@H]3[C@@H](O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@]13C[C@H]1C(=O)C[C@@H](O2)[C@]13COC(=O)c1ccccc1

The molecule is an organic heteropentacyclic compound with formula C23H26O10, isolated from several species of Paeoniae. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, a cyclic ketal, a cyclic ketone and a bridged compound.

InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3/t12-,14+,15+,16+,17-,18+,20-,21+,22-,23-/m0/s1

[(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate

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

O=C(O)/C=C/c1ccc([O-])c(O)c1

The molecule is the conjugate base of trans-caffeic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a trans-caffeic acid.

InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+

4-[(E)-2-carboxyethenyl]-2-hydroxyphenolate

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

CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC

The molecule is a beta-diketone that is hentriacontane in which the hydrogens at position 14 and 16 are replaced by oxo groups. It derives from a hydride of a hentriacontane.

InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3

hentriacontane-14,16-dione

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

N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1I

The molecule is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-triphosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a dCTP.

InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

[[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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

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

The molecule is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides.

InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)9(4-26)37-21(11)39-18-10(5-27)38-22(12(16(18)33)24-7(2)29)40-19-17(34)14(31)8(3-25)36-20(19)35/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19-,20?,21+,22+/m1/s1

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

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

OC(=Nc1ccccc1)c1ccccc1I

The molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of aniline. An obsolete fungicide once used mainly to control rust diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an anilide, an organoiodine compound and a benzanilide fungicide.

InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)

2-iodo-N-phenylbenzamide

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

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)/C=C/c1ccccc1

The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid. It derives from a coenzyme A. It is a conjugate acid of a cinnamoyl-CoA(4-).

InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,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] (E)-3-phenylprop-2-enethioate

[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][Ring1][=Branch1]

C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O

The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of a copal-8-ol diphosphate.

InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1

[[(E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-oxidophosphoryl] phosphate

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

CC(C)(O)[C@@H](O)C[C@]1(O)C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21

The molecule is an indole alkaloid that is 2,3-dihydro-1H-indole substituted by hydroxy group at position 3, a 2,3-dihydroxy-3-methylbutyl group at position 3, an oxo group at position 2 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a cyclic ketone, a tertiary alcohol and a secondary alcohol.

InChI=1S/C19H27NO9/c1-18(2,27)12(22)7-19(28)9-5-3-4-6-10(9)20(17(19)26)16-15(25)14(24)13(23)11(8-21)29-16/h3-6,11-16,21-25,27-28H,7-8H2,1-2H3/t11-,12+,13-,14+,15-,16-,19-/m1/s1

(3R)-3-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one

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

CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@]12C

The molecule is an epoxy steroid that is pregn-4-ene-3,20-dione which has an epoxy group whose oxygen is attached to the 9alpha and 11alpha-positions. It is a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and an epoxy steroid. It derives from a hydride of a pregnane.

InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1

(1R,2S,10S,11S,14S,15S,17R)-14-acetyl-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one

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

NC1CON=C1O

The molecule is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group. It is a serine derivative, a member of oxazolidines, a primary amino compound and a hydroxamic acid ester.

InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)

4-amino-1,2-oxazolidin-3-one

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

C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1

The molecule is a N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide. It has a role as an androgen antagonist and an antineoplastic agent. It is an enantiomer of a (S)-bicalutamide.

InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide

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

Cc1nc(C)c(C)nc1C

The molecule is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii). It has a role as an antineoplastic agent, an apoptosis inhibitor, a neuroprotective agent, a vasodilator agent, a platelet aggregation inhibitor and a bacterial metabolite. It is a member of pyrazines and an alkaloid.

InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3

2,3,5,6-tetramethylpyrazine

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

NCCC(N)C(=O)O

The molecule is a diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups. It is a diamino acid, a gamma-amino acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.

InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)

2,4-diaminobutanoic acid

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

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

The molecule is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp in which the configuration at the anomeric carbon of the glucose residue is beta. It has a role as an epitope.

InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-/m0/s1

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

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

O=C(O)c1cc(N=Nc2ccc([O-])c(C(=O)O)c2)ccc1[O-]

The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). It is a conjugate base of an olsalazine.

InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/p-2

2-carboxy-4-[(3-carboxy-4-oxidophenyl)diazenyl]phenolate

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

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C([O-])CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.

InChI=1S/C53H100NO9P/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-52(56)60-48-50(63-53(57)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2)49-62-64(58,59)61-47-46-54-51(55)43-40-37-34-31-18-15-12-9-6-3/h23-26,50H,4-22,27-49H2,1-3H3,(H,54,55)(H,58,59)/p-1/b25-23-,26-24-/t50-/m1/s1

[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(dodecanoylamino)ethyl phosphate

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

C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(O)nc(=N)[nH]c21.O

The molecule is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It contains an entecavir (anhydrous).

InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1

2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate

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

C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocapparin(1-).

InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3-/t4-,5-,6+,7-,8+/m1/s1

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyethanimidothioate

[C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][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(O[C@H]1[C@H](Oc2ccccc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1

The molecule is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has a role as a plant metabolite. It is a member of benzyl alcohols, a benzoate ester, a monosaccharide derivative, an aryl beta-D-glucoside and an aromatic primary alcohol. It derives from a salicin.

InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate

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

CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)[O-])O[C@H]1O

The molecule is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 4',6'-disulfate; major species at pH 7.3. It derives from a chondroitin 6'-sulfate anion and a chondroitin 4'-sulfate anion.

InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/p-3/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1

(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

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

CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CSC(c3ccccc3O)=N2)N1

The molecule is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (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 group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a member of phenols, a member of thiazolidines, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-).

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)/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-carboxylic acid

[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][=N][Ring1][N][N][Ring1][P]

Cc1cccc(O)c1O

The molecule is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite.

InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

3-methylbenzene-1,2-diol

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

Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2

The molecule is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component.

InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

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

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

The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA.

InChI=1S/C53H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-40,42,46-48,52,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriaconta-14,17,20,23,26,29-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

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

O=C(O)CCCCCCC/C=C\CC1OC1CCCCCO

The molecule is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an omega-hydroxy fatty acid, an epoxy fatty acid and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate.

InChI=1S/C18H32O4/c19-15-11-7-9-13-17-16(22-17)12-8-5-3-1-2-4-6-10-14-18(20)21/h5,8,16-17,19H,1-4,6-7,9-15H2,(H,20,21)/b8-5-

(Z)-11-[3-(5-hydroxypentyl)oxiran-2-yl]undec-9-enoic acid

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

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

The molecule is a glycosylglucose that is beta-D-glucose in which the hydroxy group at position 3 has been converted to the corresponding beta-D-galactopyranoside. It is a glycosylglucose and a beta-D-galactoside. It derives from a beta-D-glucose.

InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10+,11-,12+/m1/s1

(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol

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

CCCCC/C=C/C(C)=O

The molecule is an enone that is (E)-3-nonene in which the two methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as an EC 2.5.1.18 (glutathione transferase) inhibitor and a fumigant.

InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+

(E)-non-3-en-2-one

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

NC(CCC(O)C[NH3+])C(=O)O

The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of 5-hydroxylysine. It is a conjugate acid of a 5-hydroxylysine.

InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1

2,6-bis(azaniumyl)-5-hydroxyhexanoate

[N][C][Branch1][=Branch2][C][C][C][Branch1][C][O][C][NH3+1][C][=Branch1][C][=O][O]

C[C@@H](O)[C@@H]([NH3+])[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N

The molecule is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a legionaminic acid.

InChI=1S/C9H18N2O6/c1-3(12)5(10)7-6(11)4(13)2-9(16,17-7)8(14)15/h3-7,12-13,16H,2,10-11H2,1H3,(H,14,15)/p+1/t3-,4+,5-,6-,7+,9+/m1/s1

(2S,4S,5R,6S)-5-azaniumyl-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate

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

NCCc1c[nH]c2ccccc12

The molecule is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium.

InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

2-(1H-indol-3-yl)ethanamine

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

C=CCCCCCCCC(=O)N(C)[C@H](Cc1ccccc1)C(O)=N[C@@H]1CCCCN=C1O

The molecule is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a dec-9-enoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of caprolactams and a lipopeptide. It derives from a dec-9-enoic acid.

InChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-12-18-24(30)29(2)23(20-21-15-10-9-11-16-21)26(32)28-22-17-13-14-19-27-25(22)31/h3,9-11,15-16,22-23H,1,4-8,12-14,17-20H2,2H3,(H,27,31)(H,28,32)/t22-,23-/m1/s1

N-methyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]dec-9-enamide

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

O=[N+]([O-])c1ccc(CCl)cc1

The molecule is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has a role as a mutagen. It is a C-nitro compound and a member of benzyl chlorides.

InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

1-(chloromethyl)-4-nitrobenzene

[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2]

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

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

InChI=1S/C17H28N4O7/c1-8(2)13(20-14(24)9(3)18)15(25)19-10(7-12(22)23)16(26)21-6-4-5-11(21)17(27)28/h8-11,13H,4-7,18H2,1-3H3,(H,19,25)(H,20,24)(H,22,23)(H,27,28)/t9-,10-,11-,13-/m0/s1

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid

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

O=C([O-])C(O)Cc1cc(I)c([O-])c(I)c1

The molecule is the conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxy-3,5-diiodophenyl)lactic acid.

InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-2

3-(3,5-diiodo-4-oxidophenyl)-2-hydroxypropanoate

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

O=C1c2ccccc2C(=O)c2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O

The molecule is a monosaccharide derivative that is alizarin substituted by a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It is a beta-D-glucoside, a monosaccharide derivative and a monohydroxyanthraquinone. It derives from an alizarin.

InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1

1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

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

NC1(P(=O)(O)O)CC1

The molecule is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group. It derives from a phosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(1-).

InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)

(1-aminocyclopropyl)phosphonic acid

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

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

The molecule is a HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton. It has a role as a human xenobiotic metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HETrE(1-).

InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1

(8Z,10E,12S,14Z)-12-hydroxyicosa-8,10,14-trienoic acid

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

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

The molecule is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18R stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, a resolvin, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E1(1-).

InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1

(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

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

CC(=O)CSc1n(C)cc[n+]1C.[Cl-]

The molecule is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It contains a 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium.

InChI=1S/C8H13N2OS.ClH/c1-7(11)6-12-8-9(2)4-5-10(8)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1

1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one;chloride

[C][C][=Branch1][C][=O][C][S][C][N][Branch1][C][C][C][=C][N+1][=Ring1][=Branch1][C].[Cl-1]

O=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)([O-])[O-])O1

The molecule is a carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate.

InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1

(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate

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

CN=C(O)Oc1ccccc1C(C)C

The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 2-isopropylphenol.

InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

(2-propan-2-ylphenyl) N-methylcarbamate

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

CCCCOc1ccc(-c2ccc(OCCCC)o2)o1

The molecule is a ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of furans, a ring assembly and an ether.

InChI=1S/C16H22O4/c1-3-5-11-17-15-9-7-13(19-15)14-8-10-16(20-14)18-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

2-butoxy-5-(5-butoxyfuran-2-yl)furan

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

COC1=CC(=O)c2ccccc2C1=O

The molecule is a naphthoquinone that is naphthalene-1,4-dione substituted by a methoxy group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antimicrobial agent and a plant metabolite. It is an enol ether and a member of 1,4-naphthoquinones.

InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3

2-methoxynaphthalene-1,4-dione

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

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

The molecule is a steroid glucosiduronic acid that is lithocholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite and a rat metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate 3-O-(beta-D-glucuronide)(2-).

InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1

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

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

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

The molecule is an acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA.

InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1

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

[C][C@H1][Branch1][C][O][C@H1][Branch1][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]

COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

The molecule is a monosaccharide derivative that consists of 4-(hydroxymethyl)-2,6-dimethoxyphenol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an aromatic ether, a member of benzyl alcohols, a primary alcohol and a monosaccharide derivative.

InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

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

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

The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.

InChI=1S/C33H65NO3/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(37)34-31(29-35)32(36)27-24-21-18-15-13-14-17-20-23-26-30(2)3/h24,27,30-32,35-36H,4-23,25-26,28-29H2,1-3H3,(H,34,37)/b27-24+/t31-,32+/m0/s1

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

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

Nc1ccc(C(=C2C=CC(=[NH2+])C=C2)c2ccc(N)cc2)cc1

The molecule is an iminium ion obtained by protonation of the imino group of pararosaniline free base. It is a conjugate acid of a pararosaniline free base.

InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2/p+1

[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

[N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][N][=C][C][=C][C][=Branch1][C][=NH2+1][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1]

CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C

The molecule is an N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

InChI=1S/C38H79N2O7P/c1-7-8-9-10-11-12-13-14-15-16-21-24-27-30-37(42)39-35(33-47-48(44,45)46-32-31-40(4,5)6)38(43)36(41)29-26-23-20-18-17-19-22-25-28-34(2)3/h34-36,38,41,43H,7-33H2,1-6H3,(H-,39,42,44,45)/t35-,36+,38-/m0/s1

[(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxy-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate

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

CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C

The molecule is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. It has a role as an antimicrobial agent.

InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1

(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

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

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O

The molecule is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z,12Z-octadecadienoyl (linoleoyl). It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol (16:0/18:2). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).

InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38?,39-,40+,41-,42-,43?/m1/s1

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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

COc1cccc(/C=C/C(=O)c2c(-c3ccccc3)nc3n(C)c4ccccc4n23)c1OC

The molecule is an organic heterotricyclic compound that is 9H-imidazo[1,2-a]benzimidazole which is substituted at positions 2, 3, and 9 by phenyl, 2,3-dimethoxycinnamoyl, and methyl groups, respectively. It is a potent activator of osteoblast differentiation. It has a role as an osteogenesis regulator. It is a benzenoid aromatic compound, an organic heterotricyclic compound and an aromatic ether.

InChI=1S/C27H23N3O3/c1-29-20-13-7-8-14-21(20)30-25(24(28-27(29)30)18-10-5-4-6-11-18)22(31)17-16-19-12-9-15-23(32-2)26(19)33-3/h4-17H,1-3H3/b17-16+

(E)-3-(2,3-dimethoxyphenyl)-1-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)prop-2-en-1-one

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

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at 3beta and 27-positions and a carboxy group at position 28. It is a pentacyclic triterpenoid, a monocarboxylic acid and a diol. It derives from a hydride of an oleanane.

InChI=1S/C30H48O4/c1-25(2)13-14-29(24(33)34)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(32)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,27-,28+,29-,30-/m0/s1

(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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

C=CCC(=O)O

The molecule is that isomer of butenoic acid having the double bond at position C-3. It is a conjugate acid of a but-3-enoate.

InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)

but-3-enoic acid

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

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[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](O)[C@H]1N=C(C)[O-]

The molecule is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).

InChI=1S/C77H132N2O47P2/c1-31(2)13-9-14-32(3)15-10-16-33(4)17-11-18-34(5)19-12-20-35(6)21-22-110-127(105,106)126-128(107,108)125-71-47(79-37(8)88)55(96)64(44(29-86)117-71)119-70-46(78-36(7)87)54(95)65(43(28-85)116-70)120-75-63(104)67(53(94)45(118-75)30-109-72-62(103)66(52(93)42(27-84)111-72)121-73-60(101)56(97)48(89)38(23-80)112-73)122-76-69(59(100)51(92)40(25-82)114-76)124-77-68(58(99)50(91)41(26-83)115-77)123-74-61(102)57(98)49(90)39(24-81)113-74/h13,15,17,19,35,38-77,80-86,89-104H,9-12,14,16,18,20-30H2,1-8H3,(H,78,87)(H,79,88)(H,105,106)(H,107,108)/p-2/b32-15+,33-17+,34-19-/t35?,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71?,72+,73-,74-,75+,76-,77-/m1/s1

[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(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]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] phosphate

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

Cc1ncc(CN=CO)c(=N)[nH]1

The molecule is a member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is an aminopyrimidine and a member of formamides.

InChI=1S/C7H10N4O/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H,9,12)(H2,8,10,11)

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide

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

C[C@@H]1O[C@@H](OC([C@H](O)CO)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

The molecule is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.

InChI=1S/C17H32O14/c1-5-9(23)15(31-16-12(26)11(25)10(24)8(4-20)29-16)13(27)17(28-5)30-14(6(21)2-18)7(22)3-19/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9-,10+,11-,12+,13+,14?,15+,16+,17-/m0/s1

(2R,4S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol

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

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

The molecule is an amino trisaccharide that is D-mannopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Manp, a N-acetyl-beta-D-glucosamine and a D-mannopyranose.

InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)39-18-15(32)10(5-27)36-20(35)19(18)40-22-12(24-7(2)29)17(34)14(31)9(4-26)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20?,21+,22+/m1/s1

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

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

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

The molecule is a tripeptide composed of L-aspartic acid, glycine, and L-proline units joined in sequence. It derives from a L-aspartic acid, a glycine and a L-proline.

InChI=1S/C11H17N3O6/c12-6(4-9(16)17)10(18)13-5-8(15)14-3-1-2-7(14)11(19)20/h6-7H,1-5,12H2,(H,13,18)(H,16,17)(H,19,20)/t6-,7-/m0/s1

(2S)-1-[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

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

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

The molecule is a pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-monophosphate. It is a conjugate acid of a uridine 5'-monophosphate(2-).

InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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

CCC(C)C(C)O

The molecule is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a plant metabolite, a biomarker and a human xenobiotic metabolite.

InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3

3-methylpentan-2-ol

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

Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(cc3c(c1C)C(=O)CC(C)(C)O3)O2

The molecule is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, a Chaetomium metabolite and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a member of phenols.

InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3

10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde

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

CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O

The molecule is a quercetin O-glucoside that is the 2''-acetyl derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, a quercetin O-glucoside, a trihydroxyflavone and an acetate ester. It derives from an alpha-L-rhamnopyranose and a petiolaroside.

InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(41-9)43-12-6-15(34)18-16(7-12)44-25(11-3-4-13(32)14(33)5-11)26(21(18)37)46-29-27(42-10(2)31)23(39)20(36)17(8-30)45-29/h3-7,9,17,19-20,22-24,27-30,32-36,38-40H,8H2,1-2H3/t9-,17+,19-,20+,22+,23-,24+,27+,28-,29-/m0/s1

[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

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

CC(C)=CCC[C@H](C)CCO

The molecule is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is an enantiomer of a (R)-(+)-citronellol.

InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1

(3S)-3,7-dimethyloct-6-en-1-ol

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

O=P(O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

The molecule is a monoalkyl phosphate that is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol in which the hydroxyl hydrogen is substituted by a phosphate group. It has a role as an environmental contaminant and a xenobiotic. It is a monoalkyl phosphate and an organofluorine compound.

InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl dihydrogen phosphate

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

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1N=C(C)O

The molecule is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).

InChI=1S/C81H135NO24P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-107(93,94)106-108(95,96)105-78-66(82-64(16)84)70(88)75(65(49-83)101-78)102-81-77(72(90)68(86)62(14)100-81)104-80-74(92)76(69(87)63(15)99-80)103-79-73(91)71(89)67(85)61(13)98-79/h27,29,31,33,35,37,39,41,43,45,47,61-63,65-81,83,85-92H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,82,84)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78?,79-,80-,81-/m1/s1

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

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

COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@H]1[C@@H](O2)O[C@H]2O[C@H]21

The molecule is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin B1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, an epoxide and a cyclic ketal. It derives from an aflatoxin B1.

InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14+,16+,17-/m1/s1

(3R,4S,6R,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.02,10.03,8.04,6.014,18]icosa-1,10,12,14(18)-tetraene-17,19-dione

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

CC1(N)C(O)=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1C1C=C2N1C(=O)N2[C@H]1C[C@H](O)[C@@H](CO)O1

The molecule is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.

InChI=1S/C19H27N5O9/c1-19(20)15(24(17(30)21-16(19)29)14-4-9(28)11(6-26)33-14)7-2-12-22(7)18(31)23(12)13-3-8(27)10(5-25)32-13/h2,7-11,13-15,25-28H,3-6,20H2,1H3,(H,21,29,30)/t7?,8-,9-,10+,11+,13+,14+,15?,19?/m0/s1

5-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl]-5-methyl-1,3-diazinane-2,4-dione

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

CCCCCC(O)/C=C/C=C\C/C=C\CCCCCCC(=O)O

The molecule is a hydroxyeicosatrienoic acid that consists of 8Z,11Z,13E-icosatrienoic acid bearing an additional 15-hydroxy substituent. It has a role as a metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.

InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+

(8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid

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

CCCCCN

The molecule is a primary aliphatic amine that is n-pentane in which a hydrogen of one of the methyl groups is replaced by an amino group. A water-soluble liquid with boiling point 104鈩? it is a strong irritant.

InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3

pentan-1-amine

[C][C][C][C][C][N]

N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1

The molecule is a nucleoside triphosphate analogue that is guanosine substituted at position 5' by a (beta,gamma-methylene)triphosphate group. It is a conjugate acid of a guanosine 5'-[beta,gamma-methylene]triphosphate(4-).

InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid

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

O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3cc(=O)c4c(O)cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4o3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O

The molecule is a luteolin glucosiduronic acid that consists of luteolin substituted by a beta-D-glucopyranosyluronic acid-(1->2)-beta-D-glucopyranosiduronic acid group at position 7 and a beta-D-glucopyranosyluronic acid group at position 4' via glycosidic linkages. It is a dihydroxyflavone and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate.

InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-2-[2-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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