Datasets:

liupf

/

ChEBI-20-MM

like 1

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

The molecule is the 2-hydroxy-3-ethyl derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 3-ethylmalate(2-).

InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)

2-ethyl-3-hydroxybutanedioic acid

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

C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O

The molecule is a galactotriose consisting of two beta-D-galatopyranose residues and a D-galactopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds.

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

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

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

C/C(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C

The molecule is an apo carotenoid sesquiterpenoid and an enal. It has a role as a plant growth retardant and a plant metabolite.

InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1

(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal

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

C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CCC(=O)C4)C

The molecule is an androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. It has a role as a pheromone and a mammalian metabolite. It is a 3-oxo steroid and an androstanoid. It derives from a hydride of a 5alpha-androst-16-ene.

InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1

(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

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

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

The molecule is the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-4-methylvaleric acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoate. It is an enantiomer of a (S)-2-hydroxy-4-methylpentanoic acid.

InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1

(2R)-2-hydroxy-4-methylpentanoic acid

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

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

The molecule is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group. It has a role as a mouse metabolite and a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 5-guanidino-2-oxopentanoate. It is a tautomer of a 5-guanidino-2-oxopentanoic acid zwitterion.

InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

5-(diaminomethylideneamino)-2-oxopentanoic acid

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

C[C@H]1CC(C2=C(C=CC(=C12)NC(=O)C3=CN(N=C3C(F)F)C)F)(C)C

The molecule is a 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has S configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is an enantiomer of a (R)-fluindapyr.

InChI=1S/C18H20F3N3O/c1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)22-17(25)10-8-24(4)23-15(10)16(20)21/h5-6,8-9,16H,7H2,1-4H3,(H,22,25)/t9-/m0/s1

3-(difluoromethyl)-N-[(3S)-7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide

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

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O

The molecule is a steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from a 16alpha-hydroxyestrone. It is a conjugate base of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide).

InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

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

C1=CC=C(C(=C1)OCCCCN2C=CN=C2)Cl

The molecule is an aromatic ether that is 2-chlorophenol in which the phenolic hydrogen has been substituted by a 4-(1H-imidazol-1-yl)butyl group. It is an aromatic ether, a member of imidazoles and a member of monochlorobenzenes.

InChI=1S/C13H15ClN2O/c14-12-5-1-2-6-13(12)17-10-4-3-8-16-9-7-15-11-16/h1-2,5-7,9,11H,3-4,8,10H2

1-[4-(2-chlorophenoxy)butyl]imidazole

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

COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]#N.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)O

The molecule is an organosulfonate salt composed from 2-methoxy-4-nitrobenzene-1-diazonium and 5-sulfonaphthalene-1-sulfonate in a 1:1 ratio. Used for demostrating enterochromaffin in carcinoid tumours. It has a role as a histological dye. It contains a 2-methoxy-4-nitrobenzenediazonium.

InChI=1S/C10H8O6S2.C7H6N3O3/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-13-7-4-5(10(11)12)2-3-6(7)9-8/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1

2-methoxy-4-nitrobenzenediazonium;5-sulfonaphthalene-1-sulfonate

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

CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C

The molecule is a member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines and a N-methylpiperazine. It derives from a perazine.

InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3

2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

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

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCC(=O)[O-])O)O)O)N

The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-succinyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-succinyl-ADP-D-ribose.

InChI=1S/C19H27N5O17P2/c20-16-11-17(22-5-21-16)24(6-23-11)18-14(30)12(28)7(38-18)3-36-42(32,33)41-43(34,35)37-4-8-13(29)15(19(31)39-8)40-10(27)2-1-9(25)26/h5-8,12-15,18-19,28-31H,1-4H2,(H,25,26)(H,32,33)(H,34,35)(H2,20,21,22)/p-3/t7-,8-,12-,13-,14-,15-,18-,19?/m1/s1

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

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

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

The molecule is a polyanionic polymer obtained by global deprotonation of all the carboxy groups of (1->4)-beta-D-mannuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a polysaccharide acid oxoanion. It is a conjugate base of a poly[(1->4)-beta-D-mannuronic acid].

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6+/m0/s1

(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

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

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

The molecule is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-sn-glycerol.

InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m1/s1

[(2R)-2,3-dihydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O

The molecule is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-HIV agent, an anti-obesity agent, a bacterial metabolite, a hypoglycemic agent, a hepatoprotective agent and a plant metabolite.

InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1

(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

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

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

The molecule is a 25-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5alpha-cholane.

InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

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

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

C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)NO

The molecule is conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3. It is a conjugate acid of a N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine.

InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1

(2S)-5-[amino-(hydroxyamino)methylidene]azaniumyl-2-azaniumylpentanoate

[C][Branch1][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH3+1][C][NH1+1][=C][Branch1][C][N][N][O]

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O

The molecule is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide. It is a conjugate acid of a c-GMP-AMP(2-).

InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

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

C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N

The molecule is an amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2. It is an antibiotic produced by Streptomyces ribosidificus (formerly S. thermoflavus). It has a role as a metabolite, an antimicrobial agent and an antibacterial drug. It is an amino cyclitol glycoside and an aminoglycoside antibiotic. It is a conjugate base of a ribostamycin(4+).

InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

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

C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O

The molecule is a tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is a member of benzoic acids and a tetracarboxylic acid.

InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

benzene-1,2,4,5-tetracarboxylic acid

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

C1=CC(=C(C=C1CC(C(=O)O)N)O)O

The molecule is a hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring. It has a role as a human metabolite. It is a hydroxyphenylalanine, a tyrosine derivative and a non-proteinogenic alpha-amino acid.

InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)

2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

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

C(C(C(C(C(/C=N/O)O)O)O)O)O

The molecule is a pentol consisting of 1-(hydroxyimino)hexane with five hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is an aliphatic aldoxime, a pentol and an aldohexose derivative.

InChI=1S/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h1,3-6,8-13H,2H2/b7-1+

(6E)-6-hydroxyiminohexane-1,2,3,4,5-pentol

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

CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O

The molecule is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a nutraceutical and a coenzyme. It derives from a pantothenic acid.

InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1

(2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

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

CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C=C)C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C=C)C)CCC(=O)O

The molecule is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is an arenecarbaldehyde, an aromatic ketone, a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a mycobilin b(2-).

InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/b24-13-,26-14-

3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3

The molecule is a member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. It has a role as an insulin-sensitizing drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and a xenobiotic. It is a member of thiazolidinediones, an aromatic ether and a member of pyridines.

InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)

5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

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

C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

The molecule is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an anxiolytic drug and an antidepressant. It contains a tandospirone(1+).

InChI=1S/C21H29N5O2.C6H8O7/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,6-7,15-18H,1-2,4-5,8-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t15-,16+,17+,18-;

2-hydroxypropane-1,2,3-tricarboxylic acid;(1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

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

CCC1CN(C(=O)C(=O)N1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)NCCCC[C@@H](C(=O)O)N

The molecule is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. It contains a piperacilloyl group. It derives from a piperacillin.

InChI=1S/C29H41N7O9S/c1-4-16-14-36(25(40)23(39)32-16)28(45)34-18(15-10-6-5-7-11-15)22(38)33-19(24-35-20(27(43)44)29(2,3)46-24)21(37)31-13-9-8-12-17(30)26(41)42/h5-7,10-11,16-20,24,35H,4,8-9,12-14,30H2,1-3H3,(H,31,37)(H,32,39)(H,33,38)(H,34,45)(H,41,42)(H,43,44)/t16?,17-,18+,19+,20-,24+/m0/s1

(2R,4S)-2-[(1R)-2-[[(5S)-5-amino-5-carboxypentyl]amino]-1-[[(2R)-2-[(5-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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

CC1=CC[C@@H]2C(=C(C)C)CC[C@]2(CC1)C

The molecule is a carbobicylic compound that is (8aS)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a propan-2-ylidene, methyl and methyl groups at positions 1, 3aR and 6, respectively. It has a role as an Aspergillus metabolite. It is a sesquiterpene, a carbocyclic compound and a polycyclic olefin.

InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h5,14H,6-10H2,1-4H3/t14-,15-/m1/s1

(3aS,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,7,8-hexahydroazulene

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

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)CO[C@](O4)(C)C(=O)O)O)NC(=O)C)O

The molecule is an amino trisaccharide consisting of beta-L-rhamnose at the reducing end having a 4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a carbohydrate derivative and a cyclic ketal.

InChI=1S/C23H37NO17/c1-6-16(13(29)14(30)19(32)36-6)39-21-15(31)18(11(27)8(4-25)37-21)40-20-10(24-7(2)26)12(28)17-9(38-20)5-35-23(3,41-17)22(33)34/h6,8-21,25,27-32H,4-5H2,1-3H3,(H,24,26)(H,33,34)/t6-,8+,9+,10+,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21+,23-/m0/s1

(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-4-yl]oxy-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

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

CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)OC)O

The molecule is a member of the class of hydroxyanthraquinones that is 9,10-anthraquinone substituted by hydroxy groups at positions 1 and 3, a methyl group at position 2 and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone.

InChI=1S/C16H12O5/c1-7-12(17)6-11-13(14(7)18)16(20)9-4-3-8(21-2)5-10(9)15(11)19/h3-6,17-18H,1-2H3

1,3-dihydroxy-6-methoxy-2-methylanthracene-9,10-dione

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

C[C@@H](CC1=CC=CC=C1)[NH2+]C

The molecule is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of a methamphetamine.

InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1

methyl-[(2S)-1-phenylpropan-2-yl]azanium

[C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C]

CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4C(=O)C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)[O-])O)O

The molecule is an organic anion that is the conjugate base of 4-dedimethylamino-4-oxoanhydrotetracycline, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-de(dimethylamino)-4-oxoanhydrotetracycline.

InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9-,20-/m0/s1

(4aS,12aR)-3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate

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

C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N

The molecule is a dipeptide composed of L-phenylalanine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-asparagine.

InChI=1S/C13H17N3O4/c14-9(6-8-4-2-1-3-5-8)12(18)16-10(13(19)20)7-11(15)17/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1

(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid

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

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

The molecule is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate.

InChI=1S/C19H32O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1

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

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

CC1=CC(=CC(=C1N)C)O

The molecule is a substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a substituted aniline and a member of phenols.

InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3

4-amino-3,5-dimethylphenol

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

CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

The molecule is an O-acylcarnitine having linoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.

InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-

3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-(trimethylazaniumyl)butanoate

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O

The molecule is the benzenesulfonate salt of amlodipine. It has a role as a vasodilator agent, a calcium channel blocker and an antihypertensive agent. It contains an amlodipine.

InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)

benzenesulfonic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

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

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

The molecule is a steroid glucosiduronic acid that is 2-methoxyestrone having a beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxyestrone. It is a conjugate acid of a 4-methoxyestrone 3-O-(beta-D-glucuronide)(1-).

InChI=1S/C25H32O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,18-20,22,24,27-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/t12-,13-,15+,18+,19+,20-,22+,24-,25+/m1/s1

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-4-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid

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

CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O

The molecule is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-octanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-octanoyl-4'-phosphopantetheine.

InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/p-2/t17-/m0/s1

[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-octanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutyl] phosphate

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

CCCCCCCCCCCCCC(CCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC

The molecule is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-octadecenoyloxy]octadecanoic acid.

InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/p-1/b17-16-

5-[(Z)-octadec-9-enoyl]oxyoctadecanoate

CCCCCCC(C(=O)O)[NH3+]

The molecule is an alpha-amino-acid cation that is the conjugate acid of 2-aminooctanoic acid, arising from protonation of the amino group. It is a conjugate acid of a 2-aminooctanoic acid.

InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/p+1

1-carboxyheptylazanium

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

CC[C@H]1CCCCCC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)NC)O

The molecule is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, a methyl group at position 3 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is a lactam, a macrocycle and an aminoglycoside. It derives from a fluvirucin A1.

InChI=1S/C23H44N2O5/c1-5-17-11-8-6-7-9-13-18(15(2)22(28)25-14-10-12-17)30-23-21(27)19(24-4)20(26)16(3)29-23/h15-21,23-24,26-27H,5-14H2,1-4H3,(H,25,28)/t15-,16+,17+,18+,19-,20-,21-,23+/m1/s1

(3R,4S,11S)-4-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-11-ethyl-3-methyl-azacyclotetradecan-2-one

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

C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-]

The molecule is a hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has a role as an antibacterial drug. It is a hydrochloride, a hydrate and a cephalosporin. It contains a cefepime(1+).

InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;chloride;hydrate;hydrochloride

C/C(=C/CNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO

The molecule is an N-glycosylzeatin that is cis-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.

InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16+/m1/s1

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-[[(Z)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol

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

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

The molecule is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine.

InChI=1S/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

[C][C][Branch1][C][C][C@@H1][Branch2][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][N]

CCC1=C2/C=C\\3/C(=C4C(=O)[C@@H](C(=C4N3)C5=N/C(=C\\C6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)/[C@H]([C@@H]5CCC(=O)O)C)C(=O)OC)C

The molecule is a member of the class of pheophorbides ontained by formal epoxidation of pheophorbide a. It is a pheophorbide and an epoxide. It derives from a pheophorbide a. It is a conjugate acid of an epoxypheophorbide a(1-).

InChI=1S/C35H36N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,28,33,37-38H,2,8,10-11H2,1,3-7H3,(H,40,41)/b21-12-,22-13-/t14-,19-,28+,33?,35?/m0/s1

3-[(8Z,14R,17S,18S,19Z)-23-ethenyl-6-ethyl-14-methoxycarbonyl-5,18,22,26-tetramethyl-13-oxo-2-oxa-10,24,25,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.011,15]heptacosa-4,6,8,11(15),12(26),16(25),19,21(24),22-nonaen-17-yl]propanoic acid

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC

The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(sinapoyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a N(1),N(8)-bis(sinapoyl)-spermidine.

InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/p+1/b10-8+,11-9+

4-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]butyl-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propyl]azanium

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

CN1C=CNC1=S

The molecule is a member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has a role as an antithyroid drug.

InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)

3-methyl-1H-imidazole-2-thione

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

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

The molecule is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-).

InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/b7-6-,10-9-/t20-,22?,23-,24+,25-,26-,27?/m1/s1

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

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OP(=O)([O-])[O-]

The molecule is a quadruply-charged nucleotide-sugar oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate.

InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1

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

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

C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]

The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3. It derives from a D-psicose. It is a conjugate base of a D-psicose 6-phosphate.

InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1

[(2R,3R,4R)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate

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

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

The molecule is a beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has R configuration while the remaining stereocentre has S configuration. It is the enantiomer of (-)-beta-caryophyllene, which occurs much more widely than the (+)-form. It has a role as a metabolite. It is an enantiomer of a (-)-beta-caryophyllene.

InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1

(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O)O

The molecule is a C19-gibberellin, initially identified in Malus sylvestris. It differs from gibberellin A1 in the absence of an OH group at C-7 and the presence of a double bond between C-3 and C-4 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.

InChI=1S/C19H22O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h5-6,9-14,20-21H,1,3-4,7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1

(1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

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

CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

The molecule is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a trans-2-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-2-enoyl-CoA(4-).

InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30+,34-/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)-tetradec-2-enethioate

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

CCCCCCCCCCCC/C=C/C(=O)O

The molecule is a pentadecenoic acid in which the olefinic double bond is at position 2 and has E configuration. It is a pentadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.

InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/b14-13+

(E)-pentadec-2-enoic acid

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

C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]

The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-D-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-D-tagatose 6-phosphate. It is an enantiomer of a keto-L-tagatose 6-phosphate(2-).

InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6+/m1/s1

[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate

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

CC(CCCCCCCCCCCCCC(=O)O)O

The molecule is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 15. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 15-hydroxypalmitate.

InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)

15-hydroxyhexadecanoic acid

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

CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]

The molecule is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid.

InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-35-39-45-51-57-63-69-77-73-76(77)68-62-56-50-44-38-34-33-37-43-49-55-61-67-75-72-74(75)66-60-54-48-42-36-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/p-1/t74?,75?,76?,77?,78-,79-/m1/s1

(2R)-2-[(1R)-1-hydroxy-14-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]tetradecyl]hexacosanoate

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

CCC(C)[C@@H](C(=O)NCCCC1=CN=C(N1)N)NC(=O)[C@@H]2[C@H](O2)C(=O)O

The molecule is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.

InChI=1S/C16H25N5O5/c1-3-8(2)10(21-14(23)11-12(26-11)15(24)25)13(22)18-6-4-5-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)/t8?,10-,11-,12-/m0/s1

(2S,3S)-3-[[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

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

C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C

The molecule is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone.

InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

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

CSCCCCC(C(=O)O)N(O)O

The molecule is an N,N-dihydroxy-alpha-amino acid having a 5-thiahexyl substituent at the 2-position. It derives from a dihomomethionine. It is a conjugate acid of a N,N-dihydroxydihomomethioninate.

InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)

2-(dihydroxyamino)-6-methylsulfanylhexanoic acid

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

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCC

The molecule is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl (cis-vaccenoyl) respectively. It derives from a cis-vaccenic acid and a hexadecanoic acid.

InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,40H,6-15,17,19-39H2,1-5H3/b18-16-/t40-/m1/s1

[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C(CS)[C@@H](C(=O)[O-])[NH3+]

The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocysteine; major species at pH 7.3. It has a role as a fundamental metabolite. It is a tautomer of a L-homocysteine.

InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

(2S)-2-azaniumyl-4-sulfanylbutanoate

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

C1N(CCOC1)[C@@H]2C(=O)C[C@H]([C@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.C1N(CCOC1)[C@@H]2C(=O)C[C@H]([C@H]2CC/C=C\\CCC(=O)[O-])OCC3=CC=C(C=C3)C4=CC=CC=C4.[Ca+2]

The molecule is an organic calcium salt that is the hemicalcium salt of (1S,2S,5R)-AH23848. It contains a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848 hemicalcium salt.

InChI=1S/2C29H35NO5.Ca/c2*31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30;/h2*1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33);/q;;+2/p-2/b2*2-1-;/t2*25-,27-,29+;/m11./s1

calcium;(Z)-7-[(1S,2S,5R)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate

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

The molecule is an alpha-amino-acid anion that is the conjugate base of 2,4-diaminopentanoic acid. It derives from a valerate. It is a conjugate base of a 2,4-diaminopentanoic acid.

InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1

2,4-diaminopentanoate

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

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

The molecule is a hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.

InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/p-1/b4-3-,14-11-,15-12-/t17-/m1/s1

(9Z,11S,12Z,15Z)-11-hydroperoxyoctadeca-9,12,15-trienoate

CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC

The molecule is a wax ester obtained by the formal condensation of icosan-1-ol with oleic acid. It derives from an oleic acid and an icosan-1-ol.

InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22H,3-17,19-21,23-37H2,1-2H3/b22-18-

icosyl (Z)-octadec-9-enoate

C1=CC2=C(C=CC(=C2O)O)C=C1N

The molecule is a naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position. It is a member of naphthalenediols and an aminonaphthalene. It derives from a naphthalene-1,2-diol.

InChI=1S/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2

6-aminonaphthalene-1,2-diol

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

C1=CC=C2C(=C1)C=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

The molecule is an N-glycosyl compound that is 1H-indole in which the hydrogen attached to the nitrogen has been replaced by a beta-D-glucosyl group. A (non-fluorescent) constituent of the death fluorescence compounds of C. elegans. SMID ID: iglu#1. It has a role as a Caenorhabditis elegans metabolite. It is a N-glycosyl compound and a member of indoles. It derives from a 1H-indole.

InChI=1S/C14H17NO5/c16-7-10-11(17)12(18)13(19)14(20-10)15-6-5-8-3-1-2-4-9(8)15/h1-6,10-14,16-19H,7H2/t10-,11-,12+,13-,14-/m1/s1

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-indol-1-yloxane-3,4,5-triol

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

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

The molecule is a diacylglycerol 34:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-tetradecenoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It is a diacylglycerol 34:5 and a 1,2-diacyl-sn-glycerol. It derives from a myristoleic acid and an arachidonic acid.

InChI=1S/C37H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,35,38H,3-9,14-15,18,21-23,25,27-34H2,1-2H3/b12-10-,13-11-,17-16-,20-19-,26-24-/t35-/m0/s1

[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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

The molecule is a cationic sphingoid that is the conjugate acid of tetradecasphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphingosine.

InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h10-11,13-14,16-17H,2-9,12,15H2,1H3/p+1/b11-10+/t13-,14+/m0/s1

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

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

C1CC(CCC1C(=O)[O-])O

The molecule is the conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3. It derives from a cyclohexanecarboxylate. It is a conjugate base of a trans-4-hydroxycyclohexanecarboxylic acid.

InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1

4-hydroxycyclohexane-1-carboxylate

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

CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C

The molecule is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin.

InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1

1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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

C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I

The molecule is a dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is a conjugate base of an adipiodone.

InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2

3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate

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

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

The molecule is a dipeptide composed of L-asparagine and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a glycine.

InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1

2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetic acid

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

C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(C/C(=N\\O)/C(=O)NCCC4=C(C(=C(C=C4)OC5=C(C=CC1=C5)Br)O)Br)C=C3Br)Br

The molecule is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.

InChI=1S/C34H27Br5N4O8/c35-20-3-1-16-5-7-40-33(46)25(43-49)13-18-9-21(36)30(44)28(15-18)51-32-22(37)10-17(11-23(32)38)12-24(42-48)34(47)41-8-6-19-2-4-26(31(45)29(19)39)50-27(20)14-16/h1-4,9-11,14-15,44-45,48-49H,5-8,12-13H2,(H,40,46)(H,41,47)/b42-24+,43-25+

(12E,25E)-4,16,21,31,36-pentabromo-17,32-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20(36),21,23(35),30,33-dodecaene-11,26-dione

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O

The molecule is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a hepatoprotective agent. It is a quercetin O-glucoside, a tetrahydroxyflavone and a trisaccharide derivative.

InChI=1S/C33H40O22/c34-6-15-19(41)23(45)26(48)31(50-15)54-29-24(46)20(42)17(8-36)52-33(29)55-30-25(47)21(43)16(7-35)51-32(30)53-28-22(44)18-13(40)4-10(37)5-14(18)49-27(28)9-1-2-11(38)12(39)3-9/h1-5,15-17,19-21,23-26,29-43,45-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1

3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

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

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

The molecule is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has a role as a human metabolite. It derives from an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate.

InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)

2-hydroxy-3-methylbutanoic acid

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

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](C(O6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O

The molecule is a glucooligosaccharide consisting of five beta-D-glucosyl residues and a D-glucosyl resicuejoined in sequence by (1->6), (1->6), (1->3), (1->6), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the terminal residue (bearing the anomeric hydroxy group) has been glycosylated by a beta-D-glucosyl group. It is a glucooligosaccharide, a heptasaccharide and a beta-D-glucoside.

InChI=1S/C42H72O36/c43-1-8-15(46)22(53)27(58)37(71-8)66-4-11-17(48)24(55)28(59)38(74-11)67-6-13-19(50)26(57)31(62)42(76-13)78-35-20(51)10(3-45)72-40(33(35)64)69-5-12-18(49)25(56)29(60)39(75-12)68-7-14-21(52)34(32(63)36(65)70-14)77-41-30(61)23(54)16(47)9(2-44)73-41/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34+,35+,36?,37-,38-,39-,40-,41+,42+/m1/s1

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

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

CC(=O)CO

The molecule is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of propanones, a methyl ketone, a primary alcohol and a primary alpha-hydroxy ketone. It derives from an acetone.

InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

1-hydroxypropan-2-one

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

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

The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-).

InChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-,15?/m0/s1

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-methyl-1-oxobut-3-en-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

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

CCOC(=O)C1(CC1)CC=C

The molecule is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has a role as a metabolite. It is a carboxylic ester and a member of cyclopropanes.

InChI=1S/C9H14O2/c1-3-5-9(6-7-9)8(10)11-4-2/h3H,1,4-7H2,2H3

ethyl 1-prop-2-enylcyclopropane-1-carboxylate

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

CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC

The molecule is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfinyl)phenol with the carboxy group of methylcarbamic acid. It is a metabolite of the pesticide methiocarb. It has a role as a marine xenobiotic metabolite. It is a sulfoxide and a carbamate ester.

InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)

(3,5-dimethyl-4-methylsulfinylphenyl) N-methylcarbamate

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

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

The molecule is a 2-hydroxymyristic acid having 2S-configuration. It is a 2-hydroxymyristic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (2S)-2-hydroxytetradecanoate. It is an enantiomer of a (2R)-2-hydroxytetradecanoic acid.

InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1

(2S)-2-hydroxytetradecanoic acid

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

C(CC[NH3+])CC=O

The molecule is an ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 5-aminopentanal.

InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1

5-oxopentylazanium

[C][Branch1][Ring2][C][C][NH3+1][C][C][=O]

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCC(=O)N)CO)O

The molecule is a nucleoside analogue that is adenosine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative, an amino acid amide, a nucleoside analogue and a monocarboxylic acid amide. It derives from an adenine.

InChI=1S/C12H16N6O4/c13-8(21)2-14-11-10-12(16-4-15-11)18(5-17-10)9-1-6(20)7(3-19)22-9/h4-7,9,19-20H,1-3H2,(H2,13,21)(H,14,15,16)/t6-,7+,9+/m0/s1

2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]acetamide

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

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O

The molecule is the ester obtained from formal condensation of sinapic acid and hydroxymalonic acid. It is a dicarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a sinapoyltartronate(2-).

InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+

2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxypropanedioic acid

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

O

The molecule is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has a role as an amphiprotic solvent, a member of greenhouse gas, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an oxygen hydride, a mononuclear parent hydride and an inorganic hydroxy compound. It is a conjugate base of an oxonium. It is a conjugate acid of a hydroxide.

InChI=1S/H2O/h1H2

oxidane

[O]

CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.Cl

The molecule is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as a mu-opioid receptor agonist, an antitussive and an opioid analgesic. It contains an oxycodone(1+).

InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride

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

CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O

The molecule is a hexacosenoic acid with the double bond at the 2-position. It is a hexacosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.

InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24+

(E)-hexacos-2-enoic acid

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

CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3

The molecule is a benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10. It has a role as a metabolite. It derives from a dihydrosanguinarine.

InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3

15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene

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

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

The molecule is a dipeptide formed from two L-isoleucine residues. It has a role as a Mycoplasma genitalium metabolite and a human metabolite. It derives from a L-isoleucine.

InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t7-,8-,9-,10-/m0/s1

(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoic acid

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

COP(=O)(O)OCCN=C(N)NP(=O)(O)O

The molecule is a member of guanidinoethyl methyl phosphates. It is a conjugate acid of a N'-phosphonatoguanidinoethyl methyl phosphate(2-).

InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)

[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid

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

C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C/C(=C/O)/C(=O)O4)C)O

The molecule is a naphthochromene that is hexadecahydro-2H-naphtho[2,1-f]chromen-2-one which is substituted at position 3 by a hydroxymethylene group, at position 8 by a hydroxy group, and at positions 10a and 12a by methyl groups. It is a delta-lactone, a secondary alcohol, a naphthochromene and an oxo seco-steroid.

InChI=1S/C20H30O4/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(23)24-20/h11,13-17,21-22H,3-10H2,1-2H3/b12-11-/t13-,14-,15+,16-,17-,19-,20-/m0/s1

(3Z,4aS,4bR,6aS,8S,10aS,10bS,12aS)-8-hydroxy-3-(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]chromen-2-one

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

CCCOC(=O)CCC1=CC(=C(C=C1)O)OC

The molecule is a carboxylic ester that is the propyl ester of dihydroferulic acid. It is a carboxylic ester, an aromatic ester and a member of phenols. It derives from a 3-phenylpropionic acid.

InChI=1S/C13H18O4/c1-3-8-17-13(15)7-5-10-4-6-11(14)12(9-10)16-2/h4,6,9,14H,3,5,7-8H2,1-2H3

propyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

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

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

The molecule is an alpha-amino-acid anion. It is a conjugate base of a selenocysteine. It is a conjugate acid of a selenocysteinate(2-).

InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/p-1

[C][Branch1][#Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Se]

CCCCNC(=O)[C@H](CS)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N

The molecule is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-cysteine derivative.

InChI=1S/C13H21N5O3S2/c1-3-4-5-15-11(19)8(6-22)16-12(20)10(18-21-2)9-7-23-13(14)17-9/h7-8,22H,3-6H2,1-2H3,(H2,14,17)(H,15,19)(H,16,20)/b18-10-/t8-/m0/s1

(2R)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-butyl-3-sulfanylpropanamide

C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)N)O)O)N

The molecule is a member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. It has a role as a metabolite. It derives from a paromomycin and a lividomycin B.

InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1

(2R,3S,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O

The molecule is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) monophosphate(1-). It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a thiamine(1+) monophosphate(1-).

InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate

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

C=O

The molecule is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde.

InChI=1S/CH2O/c1-2/h1H2

formaldehyde

[C][=O]