Datasets:

liupf

/

ChEBI-20-MM

like 1

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

The molecule is a 3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (S)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a short-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a (S)-3-hydroxypentanoic acid. It is an enantiomer of a (R)-3-hydroxypentanoate.

InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m0/s1

(3S)-3-hydroxypentanoate

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

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/CO

The molecule is a long-chain primary fatty alcohol that is the all-trans-isomer of undecaprenol. It is a member of undecaprenols and a long-chain primary fatty alcohol.

InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+

(2E,6E,10E,14E,18E,22E,26E,30E,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-undecaen-1-ol

[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]

COc1nn(C([O-])=NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C.[Na+]

The molecule is an organic sodium salt resulting from the formal reaction of the sulfonamide amino group of flucarbazone with 1 mol eq. of sodium hydride. An acetolactate synthase inhibitor, it is used as a herbicide to control grass weeds in cereal crops. Not approved for use within the European Union. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It contains a flucarbazone(1-).

InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20);/q;+1/p-1

sodium;(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)-[2-(trifluoromethoxy)phenyl]sulfonylazanide

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

O=C([O-])c1ccccc1I

The molecule is an iodobenzoate with a single iodo substituent placed at the 2-position. It is an iodobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-iodobenzoic acid.

InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1

2-iodobenzoate

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

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCC)OC(C)=O

The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and oleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and an oleic acid.

InChI=1S/C39H74O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(41)43-36-38(44-37(3)40)35-42-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,38H,4-17,19,21-36H2,1-3H3/b20-18-/t38-/m1/s1

[(2R)-2-acetyloxy-3-hexadecoxypropyl] (Z)-octadec-9-enoate

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

Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1

The molecule is a hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist and a prodrug. It contains a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).

InChI=1S/C18H20ClNO2.BrH/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19;/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3;1H

9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

[Br].[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][C][C][C][C][C][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][=C][Ring2][Ring1][Branch1]

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

The molecule is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15S-positions. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(S)-DiHETE(1-).

InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1

(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoic acid

[C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][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](CO)[C@H](O)[C@@H]1O

The molecule is dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an UDP-N-acetyl-D-galactosamine.

InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1

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

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

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

The molecule is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).

InChI=1S/C73H121N3O16P2/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)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1

[(2R,3R,4S,5R,6R)-3,5-diacetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,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@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][#Branch2][N][=C][Branch1][C][C][O]

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

The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of dodecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dodecanedioic acid.

InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/p-2

dodecanedioate

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

CC(C)[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc([O-])cc1)C(O)=N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O

The molecule is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of beta-casochemotide-1. It is the major species at pH 7.3. It is a conjugate base of a beta-casochemotide-1.

InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/p-1/t19-,20-,21-,22-,24-/m0/s1

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxylatobutanoyl]pyrrolidine-2-carboxylate

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

COc1cc2c(cc1O)CC(CC1CCN(Cc3ccccc3)CC1)C2=O

The molecule is a member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has a role as a drug metabolite. It is a member of piperidines, a cyclic ketone, an aromatic ether and a member of guaiacols.

InChI=1S/C23H27NO3/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3

2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydroinden-1-one

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

CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(O)c(CN3CCCC3)cc21

The molecule is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7, a 1-pyrrolidinylmethyl group at position 6 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene, a member of phenols and a member of pyrrolidines.

InChI=1S/C25H31NO3/c1-5-20-21-14-18(16-26-12-6-7-13-26)22(27)15-23(21)29-25(2,3)24(20)17-8-10-19(28-4)11-9-17/h8-11,14-15,27H,5-7,12-13,16H2,1-4H3

4-ethyl-3-(4-methoxyphenyl)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)chromen-7-ol

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

CC/C=C\C/C=C\C[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O

The molecule is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a tricarboxylic acid, a secondary alcohol and a glutathione conjugate. It is a conjugate acid of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-).

InChI=1S/C32H47N3O9S/c1-2-3-4-5-11-14-17-26(36)27(18-15-12-9-7-6-8-10-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3-4,6-7,9-15,18,24-27,36H,2,5,8,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t24-,25-,26-,27+/m0/s1

(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid

[C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][C@@H1][Branch1][P][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][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)C(CC(=O)O)Cc1ccccc1

The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid. It derives from a coenzyme A.

InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19?,20-,24-,25-,26+,30-/m1/s1

4-[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]-3-benzyl-4-oxobutanoic 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][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

O=S(=O)(O)c1cccc(S(=O)(=O)O)c1

The molecule is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 3 respectively. It has a role as a metabolite.

InChI=1S/C6H6O6S2/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)

benzene-1,3-disulfonic acid

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

O=C(O)c1c([O-])cccc1O

The molecule is a dihydroxybenzoate that is the conjugate base of 2,6-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,6-dihydroxybenzoic acid.

InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)/p-1

2-carboxy-3-hydroxyphenolate

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

C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O

The molecule is a 3beta-hydroxy steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of an androstane.

InChI=1S/C19H30O2/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/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

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

O=C(O)Cc1ccc(-c2ccccc2)cc1

The molecule is a monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has a role as a non-steroidal anti-inflammatory drug. It is a member of biphenyls and a monocarboxylic acid. It contains a biphenyl-4-yl group. It derives from an acetic acid.

InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

2-(4-phenylphenyl)acetic acid

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

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

The molecule is the L-enantiomer of methionine. It has a role as a nutraceutical, a micronutrient, an antidote to paracetamol poisoning, a human metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a methionine and a L-alpha-amino acid. It is a conjugate base of a L-methioninium. It is a conjugate acid of a L-methioninate. It is an enantiomer of a D-methionine. It is a tautomer of a L-methionine zwitterion.

InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

(2S)-2-amino-4-methylsulfanylbutanoic acid

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

S=C(S)S

The molecule is a chalcocarbonic acid, a thiocarbonyl compound and a one-carbon compound. It is a conjugate acid of a hydrogen trithiocarbonate.

InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)

carbonotrithioic acid

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

C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@H]2C

The molecule is a neolignan with formula C20H22O5, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan and a member of guaiacols.

InChI=1S/C20H22O5/c1-5-6-13-10-20(25-4)11(2)16(17(18(13)22)19(20)23)12-7-8-14(21)15(9-12)24-3/h5,7-11,16-17,21H,1,6H2,2-4H3/t11-,16+,17-,20+/m1/s1

(1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione

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

CCCCCCCCCCCCCC(C)C=O

The molecule is a 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. It is a 2-methyl-branched fatty aldehyde and a saturated fatty aldehyde. It derives from a pentadecanal.

InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3

2-methylpentadecanal

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

CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC

The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).

InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22+,23+,24+,25+/m1/s1

[(2R)-3-[hydroxy-[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate

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

CCCCCCC/C=C/c1cc(=O)c2ccccc2n1O

The molecule is a hydroxylamine that is N-hydroxyquinolin-4-one in which the hydrogen at position 2 has been replaced by a (1E)-non-1-en-1-yl group. It is the most active agent produced by Pseudomonas aeruginosa that modulates the growth and virulence of Staphylococcus aureus; the corresponding Z isomer is inactive. It has a role as a bacterial metabolite and an antibacterial agent. It is a member of hydroxylamines, a quinolone, an organic heterobicyclic compound and an olefinic compound.

InChI=1S/C18H23NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h8-14,21H,2-7H2,1H3/b11-8+

1-hydroxy-2-[(E)-non-1-enyl]quinolin-4-one

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

Nc1ccccc1S

The molecule is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has a role as a plant metabolite. It is a substituted aniline and an aryl thiol.

InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

2-aminobenzenethiol

[N][C][=C][C][=C][C][=C][Ring1][=Branch1][S]

CCCCCCCCCCCCCCCCCCCCCCCCC(O)CO

The molecule is a glycol that is hexacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hexacosane.

InChI=1S/C26H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28)25-27/h26-28H,2-25H2,1H3

hexacosane-1,2-diol

[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][O]

C=C(C)C(C)/C=C/C

The molecule is an alkadiene that is hexa-1,4-diene substituted by methyl groups at positions 2 and 3 respectively. It has a role as a metabolite.

InChI=1S/C8H14/c1-5-6-8(4)7(2)3/h5-6,8H,2H2,1,3-4H3/b6-5+

(4E)-2,3-dimethylhexa-1,4-diene

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

CC(O)=NCC[C@H](N=C(O)CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31)C(=O)O

The molecule is a polycyclic cage compound that is a carboxamide obtained by the formal condensation of the amino group of 4-(acetylamino)-2-aminobutanoic acid with the carboxy group of the oxatetracyclic cage component. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a member of acetamides, a monocarboxylic acid, a cyclic ether, a cyclic ketone and a polycyclic cage.

InChI=1S/C23H32N2O6/c1-13(26)24-9-6-15(20(29)30)25-18(28)5-7-21(2)17(27)4-8-23-11-14-10-16(19(21)23)31-22(14,3)12-23/h4,8,14-16,19H,5-7,9-12H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t14-,15+,16+,19+,21-,22+,23+/m1/s1

(2S)-4-acetamido-2-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]butanoic acid

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

O=C1OC2C(O)COC23OC24OCC(O)C2OC(=O)C4(O)OC13O

The molecule is an organic heteropentacyclic compound obtained by cyclodimerisation of ascorbic acid. It is an organic heteropentacyclic compound, a tetrol and a cyclic hemiketal.

InChI=1S/C12H12O12/c13-3-1-19-11-5(3)21-7(15)9(11,17)23-10(18)8(16)22-6-4(14)2-20-12(6,10)24-11/h3-6,13-14,17-18H,1-2H2

6,10,12,16-tetrahydroxy-2,4,8,11,14,18-hexaoxapentacyclo[10.6.0.01,15.03,7.03,10]octadecane-9,13-dione

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

Cn1c(=O)nc(O)c2nc[nH]c21

The molecule is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.

InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

3-methyl-7H-purine-2,6-dione

[C][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][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](N=C(C)O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)[C@@H]6O)O[C@@H]5CO)[C@@H]4O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

The molecule is an amino octasaccharide consisting of four beta-D-galactopyranosyl-(1->4)-beta-D-N-acetylglucosamine disaccharides linked together by (1->3) glycosidic linkage, but with beta-D-glucopyranose replacing beta-D-N-acetylglucosamine as the terminal monosaccharide.

InChI=1S/C54H91N3O41/c1-12(66)55-23-30(73)40(92-51-36(79)33(76)26(69)15(4-58)85-51)20(9-63)89-48(23)96-44-27(70)16(5-59)86-52(37(44)80)93-41-21(10-64)90-49(24(31(41)74)56-13(2)67)97-45-28(71)17(6-60)87-53(38(45)81)94-42-22(11-65)91-50(25(32(42)75)57-14(3)68)98-46-29(72)18(7-61)88-54(39(46)82)95-43-19(8-62)84-47(83)35(78)34(43)77/h15-54,58-65,69-83H,4-11H2,1-3H3,(H,55,66)(H,56,67)(H,57,68)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+/m1/s1

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

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

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

The molecule is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a hexadecasphing-4-enine and an octadecanoic acid.

InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1

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

[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]

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC

The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It is a diacylglycerol 36:2 and a 1,2-diacyl-sn-glycerol. It derives from a linoleic acid and an octadecanoic acid.

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,40H,3-10,12,14-16,18,20-36H2,1-2H3/b13-11-,19-17-/t37-/m0/s1

[(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] octadecanoate

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

CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC

The molecule is a 1,2-diacyl-sn-glycerol where icosanoyl and oleoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an icosanoic acid.

InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39,42H,3-17,19-20,22-38H2,1-2H3/b21-18-/t39-/m0/s1

[(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate

[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][C][C]

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

The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of 5-guanidino-3-methyl-2-oxopentanoic acid; major species at pH 7.3. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid.

InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10)

5-(diaminomethylideneazaniumyl)-3-methyl-2-oxopentanoate

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

CCCC(=O)[O-]

The molecule is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite and a human metabolite. It is a conjugate base of a butyric acid.

InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

butanoate

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

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

The molecule is a diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(3)-positions. It has a role as a mouse metabolite. It is a conjugate acid of a P(1),P(3)-bis(5'-adenosyl) triphosphate(4-).

InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

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

CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1

The molecule is a withanolide that is 27-deoxywithaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.

InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

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

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

The molecule is a phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.

InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1

2-azaniumylethyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] 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][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][N]

CC1=CC(=O)C[C@@](C)(CO)[C@@]1(O)/C=C/C(C)=C\C(=O)O

The molecule is an oxo monocarboxylic acid that is (+)-abscisic acid substituted by a hydroxy group at position 9'. It has a role as a plant metabolite. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a (+)-abscisic acid.

InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15+/m0/s1

(2Z,4E)-5-[(1R,6S)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

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

O=c1c2c(oc3cc(O)cc(O)c13)-c1ccc(O)c(O)c1CO2

The molecule is a homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a polyphenol, a hydroxy homoflavonoid and an organic heterotetracyclic compound.

InChI=1S/C16H10O7/c17-6-3-10(19)12-11(4-6)23-15-7-1-2-9(18)13(20)8(7)5-22-16(15)14(12)21/h1-4,17-20H,5H2

3,4,8,10-tetrahydroxy-5H-isochromeno[4,3-b]chromen-7-one

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

CCCCCCCCCCCC(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

The molecule is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of dodecanoic (lauric) acid. It derives from a dodecanoic acid. It is a conjugate acid of a dodecanoyl-AMP(1-).

InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dodecanoate

[C][C][C][C][C][C][C][C][C][C][C][C][=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]

O=C(O)c1cccc2c1Nc1ccccc1N2

The molecule is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carboxy group. It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic carboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1-carboxylate.

InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)

5,10-dihydrophenazine-1-carboxylic acid

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

C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C([O-])=Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.[Na+]

The molecule is the monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required. It has a role as an antibacterial drug. It contains an ertapenem(1-).

InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1

sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

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

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

The molecule is a prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine. It is a prenylcysteine, a L-cysteine thioether and a S-hydrocarbyl-L-cysteine. It is a tautomer of a S-prenyl-L-cysteine zwitterion.

InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

(2R)-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid

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

CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1[C@H]1O[C@]1(C)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C

The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester.

InChI=1S/C22H32O5/c1-11-9-15-14(20(15,4)5)7-8-21(6)19(27-21)16-17(24)12(2)10-22(16,18(11)25)26-13(3)23/h9,12,14-17,19,24H,7-8,10H2,1-6H3/b11-9+/t12-,14-,15+,16+,17-,19+,21+,22+/m0/s1

[(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] acetate

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

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

The molecule is a 2-hydroxydicarboxylic acid that is malic acid substituted by methyl groups at positions 2 and 3. It derives from a malic acid.

InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)

2-hydroxy-2,3-dimethylbutanedioic acid

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

COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1OC

The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of an oleanane.

InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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

O=C(O)CNC(=O)c1ccc([O-])cc1

The molecule is a monocarboxylic acid anion that is the conjugate base of p-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a p-hydroxyhippuric acid.

InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1

2-[(4-hydroxybenzoyl)amino]acetate

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

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

The molecule is a zwitterion derived from (beta-Asp-Arg)n. Major microspecies at pH 7.3. It is a tautomer of a cyanophycin macromolecule.

InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t13-,14-,15-,16-,17-,18-/m0/s1

(2S)-2-[[(3S)-3-azaniumyl-4-[[(2S)-1-[[(1S)-1-carboxylato-3-[[(1S)-1-carboxylato-4-(diaminomethylideneazaniumyl)butyl]amino]-3-oxopropyl]amino]-4-[[(1S)-1-carboxylato-4-(diaminomethylideneazaniumyl)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate

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

Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2

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

InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1

(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

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

COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a disaccharide derivative and a methyl ester.

InChI=1S/C18H32O13S/c1-27-10(21)2-4-32-5-3-28-17-15(26)13(24)16(9(7-20)30-17)31-18-14(25)12(23)11(22)8(6-19)29-18/h8-9,11-20,22-26H,2-7H2,1H3/t8-,9-,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1

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

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

NC(CSCC(N)C(=O)O)C(=O)O

The molecule is an alanine derivative in which two alanine residues are linked on their beta-carbons by a thioether linkage. It has a role as a bacterial metabolite. It is an alanine derivative, an organic sulfide and a non-proteinogenic alpha-amino acid.

InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)

2-amino-3-(2-amino-2-carboxyethyl)sulfanylpropanoic acid

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

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

The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.

InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

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

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

The molecule is a linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.

InChI=1S/C36H59N3O29/c1-10(46)37-21-25(55)27(16(7-43)62-31(21)57)64-32-26(56)30(23(53)14(5-41)63-32)68-36(34(60)61)3-12(48)20(39-18(51)9-45)29(67-36)24(54)15(6-42)65-35(33(58)59)2-11(47)19(38-17(50)8-44)28(66-35)22(52)13(49)4-40/h11-16,19-32,40-45,47-49,52-57H,2-9H2,1H3,(H,37,46)(H,38,50)(H,39,51)(H,58,59)(H,60,61)/t11-,12-,13+,14+,15+,16+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1

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

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

O=C(O)CCCNC(=O)c1ccc([C@H]2CC[C@H](c3ccccc3)C[C@@H]2O)cc1

The molecule is a gamma-aminobutyric acid (GABA)-based hapten where a 4-substituted benzoyl group is attached to nitrogen. It has a role as a hapten. It is a monocarboxylic acid, a member of cyclohexanols and a N-acyl-gamma-aminobutyric acid. It derives from a gamma-aminobutyric acid.

InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1

4-[[4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]benzoyl]amino]butanoic acid

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

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

The molecule is a L-arginine derivative, a member of guanidines and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (N(omega)-L-arginino)succinate(1-).

InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1

2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid

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

CCCCC/C=C/CC(=O)OCC

The molecule is a fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has a role as a metabolite.

InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h8-9H,3-7,10H2,1-2H3/b9-8+

ethyl (E)-non-3-enoate

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

N=c1nc([O-])c2nc([O-])n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])O3)c2[nH]1

The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 8-oxo-dGTP arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-oxo-dGTP(3-).

InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4/t3-,4+,5+/m0/s1

[[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

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

CC(=O)Oc1cc2c(s1)CCN([C@H](C(=O)C1CC1)c1ccccc1F)C2.Cl

The molecule is a hydrochloride obtained by reaction of (S)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel hydrochloride.

InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H/t19-;/m0./s1

[5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochloride

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

CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O

The molecule is a member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of resorcinols, a member of benzamides, a tertiary carboxamide, a member of isoindoles and a N-alkylpiperazine.

InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone

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

COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl

The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of dexverapamil and hydrogen chloride. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil hydrochloride exhibits lower calcium antagonistic activity and toxicity than racemic verapamil hydrochloride. It has a role as an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It contains a dexverapamil(1+). It is an enantiomer of a (S)-verapamil hydrochloride.

InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H/t27-;/m1./s1

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

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

C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C\C)[C@@H]2C

The molecule is an enoate ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol. It has a role as a plant metabolite, a vasodilator agent, an anti-allergic agent and an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator. It is a sesquiterpenoid, an enone, an alicyclic ketone and an enoate ester. It derives from an angelic acid.

InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1

[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

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

CC(C)(ON=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCN=C(O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)O

The molecule is a fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms. It has a role as an antibacterial drug and a siderophore. It is a cephalosporin and a carboxylic acid.

InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/p+1/t20-,26-/m1/s1

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

[C][C][Branch1][C][C][Branch2][#Branch1][Ring1][O][N][=C][Branch2][=Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring2][Ring1][C][N+1][Branch2][Ring1][#Branch1][C][C][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][C][C][C][C][Ring2][Ring1][Ring1][C][S][C@H1][Ring2][Ring1][S][Ring2][Ring1][=N][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][=Branch1][C][=O][O]

C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

The molecule is a hexuronate that results from the removal of a proton from the carboxy group of 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose. It is a monocarboxylic acid anion and a hexuronate. It is a conjugate base of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose.

InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1

(2S,3R,4S)-3,4-dihydroxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

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

N=C(O)Cc1c[nH]c2ccccc12

The molecule is a member of the class of indoles that is acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has a role as a fungal metabolite, a bacterial metabolite and a plant metabolite. It is a N-acylammonia, a monocarboxylic acid amide and a member of indoles. It derives from an acetamide.

InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

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

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

CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](SCCC(=O)O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

The molecule is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.

InChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,22+,23+,24-/m1/s1

3-[[(7R,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

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

CC([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)O

The molecule is the conjugate base of N-acetyl-L-histidine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a histidinate derivative. It is a conjugate base of a N-acetyl-L-histidine.

InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1

(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate

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

O=c1c(/C=N/N=C(O)c2cccnc2)coc2ccccc12

The molecule is a carbohydrazide that is nicotinohydrazide in which the terminal nitrogen has undergone formal condensation with the aldehyde group of 4-oxo-4H-chromene-3-carbaldehyde. It is an inhibitor of STAT5 (Signal Transducer and Activator of Transcription 5) protein. It has a role as a signal transducer and activator of transcription 5 protein inhibitor. It is a carbohydrazide, a member of chromones and a member of pyridines.

InChI=1S/C16H11N3O3/c20-15-12(10-22-14-6-2-1-5-13(14)15)9-18-19-16(21)11-4-3-7-17-8-11/h1-10H,(H,19,21)/b18-9+

N-[(E)-(4-oxochromen-3-yl)methylideneamino]pyridine-3-carboxamide

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

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

The molecule is a dicarboxylic acid monoanion that is the conjugate base of iminoaspartic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an iminoaspartic acid. It is a conjugate acid of an iminoaspartate.

InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1

4-hydroxy-3-imino-4-oxobutanoate

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

COc1cc(C(=O)O)ccc1[O-].[Na+]

The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of vanillic acid by a sodium ion. It contains a vanillate.

InChI=1S/C8H8O4.Na/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4,9H,1H3,(H,10,11);/q;+1/p-1

sodium;4-hydroxy-3-methoxybenzoate

[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O-1].[Na+1]

CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O

The molecule is a withanolide that is 2,3-dihydrowithaferin A substituted by a beta-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.

InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1

(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

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

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

The molecule is the L-enantiomer of alanine. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and a fundamental metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and an alanine. It is a conjugate base of a L-alaninium. It is a conjugate acid of a L-alaninate. It is an enantiomer of a D-alanine. It is a tautomer of a L-alanine zwitterion.

InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

(2S)-2-aminopropanoic acid

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

O=C1c2c([O-])c(O)c(S(=O)(=O)O)c(O)c2C(=O)c2c([O-])c(O)c(S(=O)(=O)O)c(O)c21.[Na+].[Na+]

The molecule is an organic sodium salt that is the disodium salt of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. Used as a hematoxylin substitute in H&E staining. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.

InChI=1S/C14H8O14S2.2Na/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18;;/h17-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2

disodium;1,3,4,5,7,8-hexahydroxy-9,10-dioxoanthracene-2,6-disulfonate

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

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

The molecule is the D-enantiomer of 4-phosphoerythronic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-erythronic acid. It is a conjugate acid of a 4-O-phosphonato-D-erythronate(3-). It is an enantiomer of a 4-phospho-L-erythronic acid.

InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1

(2R,3R)-2,3-dihydroxy-4-phosphonooxybutanoic acid

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

NC(CCCC(=O)O)C(=O)O

The molecule is an alpha-amino acid that is adipic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has a role as a mammalian metabolite and a Caenorhabditis elegans metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-aminoadipate(2-).

InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)

2-aminohexanedioic acid

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

CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl

The molecule is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).

InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H

9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydrochloride

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

CC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(O)=N[C@@H](Cc5c[nH]c6ccccc56)[C@@H]3C(C)=C(C)[C@@H](O)[C@@H]4/C=C/C[C@H](C)[C@@H]12

The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.

InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-15,21-22,24,26-28,33,36-37H,8,12-13H2,1-4H3,(H,34,39)/b10-7+/t15-,21+,22-,24-,26-,27-,28+,32+/m0/s1

(1R,4R,8R,9S,11E,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11,15-triene-2,5,20-trione

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

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

The molecule is a disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-mannopyranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-mannose and a D-galactopyranose.

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

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

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

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

The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z)-pentadecenoyl-CoA. It is a conjugate base of a (9Z)-pentadecenoyl-CoA.

InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h8-9,23-25,29-31,35,46-47H,4-7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b9-8-/t25-,29-,30-,31+,35-/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-[(Z)-pentadec-9-enoyl]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][=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]

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

The molecule is a polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.

InChI=1S/C75H124O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,59H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60H2,1-16H3,(H,79,80)(H2,76,77,78)/b62-33+,63-35+,64-37+,65-39+,66-41+,67-43+,68-45+,69-47+,70-49+,71-51+,72-53+,73-55+,74-57+,75-59+

[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl] phosphono 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][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]

CCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C

The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite. It is an all-trans-retinyl ester and a tetradecanoate ester.

InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20+,30-26+

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate

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

COc1cc(/C=C\C(=O)O[C@@H](C(=O)O)[C@@H](O)C(=O)O)ccc1O

The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a L-tartaric acid and a cis-ferulic acid. It is an enantiomer of a (2S,3S)-cis-fertaric acid.

InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3-/t11-,12-/m1/s1

(2R,3R)-2-hydroxy-3-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid

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

CC/C=C\C[C@@H](O)[C@H](C=CC=CC=CC/C=C\C/C=C\CCC(=O)[O-])SC[C@H](N)C(O)=NCC(=O)O

The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a dicarboxylic acid monoanion. It is a conjugate base of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.

InChI=1S/C27H40N2O6S/c1-2-3-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(31)32/h3,5-8,10-15,18,22-24,30H,2,4,9,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-1/b7-5-,8-6?,12-10?,13-11-,14-3-,18-15?/t22-,23+,24-/m0/s1

(4Z,7Z,16S,17R,19Z)-16-[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-hexaenoate

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

C[C@@H](CC(O)=NC(=O)c1coc(Cc2ccccc2)cc1=O)C(=O)O

The molecule is a pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyranones.

InChI=1S/C18H17NO6/c1-11(18(23)24)7-16(21)19-17(22)14-10-25-13(9-15(14)20)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,24)(H,19,21,22)/t11-/m0/s1

(2S)-4-[(6-benzyl-4-oxopyran-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid

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

O=C(O)CCCC(=O)CC(=O)O

The molecule is an oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position. It derives from a pimelic acid.

InChI=1S/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)

3-oxoheptanedioic acid

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

O=C(O)C(=O)/C=C/c1c([O-])cc(C(=O)O)nc1O

The molecule is an oxo carboxylic acid anion that is the conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid.

InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-1/b2-1+

6-carboxy-3-[(E)-3-carboxy-3-oxoprop-1-enyl]-2-oxo-1H-pyridin-4-olate

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

O=P(O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O

The molecule is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-).

InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1

[(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate

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

C=CCC1(C(C)CCC)C(O)=NC(=S)N=C1O

The molecule is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.

InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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

O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O

The molecule is a hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has a role as a vitamin K antagonist, an anticoagulant, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor and a Hsp90 inhibitor.

InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

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

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC

The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine, a Cer(d42:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.

InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide

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

COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12

The molecule is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 4,5-dimethoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antifungal, antimalarial, antineoplastic and molluscicidal activites. It has a role as an antimalarial, an antifungal agent, a molluscicide and a metabolite. It is an isoquinoline alkaloid, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.

InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1

(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

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

[H+]

The molecule is nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u. It is a hydron and a nucleon.

InChI=1S/p+1/i/hH

proton

[H+1]

[NH2+]=C(O)[C@H]1CNCCN1

The molecule is conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (R)-piperazine-2-carboxamide.

InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m1/s1

(2R)-piperazin-4-ium-2-carboxamide

[NH2+1][=C][Branch1][C][O][C@H1][C][N][C][C][N][Ring1][=Branch1]

CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c1ccccc1.O.[Ca+2].[Ca+2]

The molecule is a hydrate that is the hemihydrate form of bumadizone calcium. Used for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone calcium.

InChI=1S/4C19H22N2O3.2Ca.H2O/c4*1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15;;;/h4*4-13,17,20H,2-3,14H2,1H3,(H,23,24);;;1H2/q;;;;2*+2;/p-4

dicalcium;2-[anilino(phenyl)carbamoyl]hexanoate;hydrate

[C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[O].[Ca+2].[Ca+2]

COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO)cc(OC)c1O

The molecule is a lignan that is tetralin substituted by a 4-hydroxy-3,5-dimethoxy group at position 4, hydroxymethyl groups at positions 2 and 3, methoxy groups at positions 5 and 7 and a hydroxy group at position 6. Isolated from Machilus robusta and Sinocalamus affinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a lignan, a primary alcohol, a polyphenol and a member of tetralins.

InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1

(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol

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

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O[C@@H]2[C@H](O)[C@@H](COP(=O)([O-])O[C@@H]3[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O

The molecule is an oligonucleotide comprised of three adenosine residues linked 2'->5' and with a triphosphate group at the 5' terminus. It has a role as a protein synthesis inhibitor.

InChI=1S/C30H40N15O25P5/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-6/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1

[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

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

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

The molecule is an oligosaccharide sulfate that is N-acetyllactosamine in which the hydroxy group at position 6 of the N-acetylglucosamine ring has been converted into its hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide and an oligosaccharide sulfate. It derives from a N-acetyllactosamine.

InChI=1S/C14H25NO14S/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1

[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

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

CC(C)=CCc1ccc2c(C3=C(O)C(=O)C(c4c[nH]c5ccccc45)=C(O)C3=O)c[nH]c2c1

The molecule is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 6. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, an epidermal growth factor receptor antagonist and a HIV protease inhibitor. It is a bisindole alkaloid and a member of dihydroxy-1,4-benzoquinones.

InChI=1S/C27H22N2O4/c1-14(2)7-8-15-9-10-17-19(13-29-21(17)11-15)23-26(32)24(30)22(25(31)27(23)33)18-12-28-20-6-4-3-5-16(18)20/h3-7,9-13,28-30,33H,8H2,1-2H3

2,5-dihydroxy-3-(1H-indol-3-yl)-6-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

[C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Branch1][C][O][C][Ring2][Ring1][C][=O][=C][NH1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N]