jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O
The molecule is a proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4beta->8)- and (4beta->6)-linkages. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
SMILES: CSCC[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N
The molecule is an L-methionine derivative that is the amide obtained by formal condensation of the carboxy group of L-methionine with the amino group of 2-naphthylamine. It is a 2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide and a L-methionine derivative. It is an enantiomer of a D-methionine 2-naphthylamide.
SMILES: CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F
The molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have R configuration. It is an enantiomer of a (3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
SMILES: CC1=C(C(=CC=C1)C)C(=O)[O-]
The molecule is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 6. It derives from a benzoate. It is a conjugate base of a 2,6-dimethylbenzoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N)O)O)O
The molecule is a thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid. It has a role as an antioxidant, a cofactor and a bacterial metabolite. It is a glycoside, a thiol and a monosaccharide derivative. It is a conjugate acid of a bacillithiol(1-).
SMILES: C(CCC(=O)O)CCC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has a role as an Escherichia coli metabolite and a Daphnia magna metabolite. It is a conjugate acid of a pimelate and a pimelate(1-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)CC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-).
SMILES: C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)O)NC(=O)C)O)O)/CCO
The molecule is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(2)-acetyl-N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a hydroxamic acid, a carboxylic ester, a primary alcohol, a member of acetamides, a member of 2,5-diketopiperazines and a homoallylic alcohol. It is a conjugate acid of a desferricoprogen(3-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: C([C@@H]1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
The molecule is any D-hexose 6-phosphate in which the hexose is in the pyranose form. It is a conjugate acid of a D-hexopyranose 6-phosphate(2-).
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
The molecule is the arenesulfonic acid that is benzenesulfonic acid with three nitro substituents in the 2-, 4- and 6-positions. It has a role as an epitope, an explosive and a reagent. It is a C-nitro compound and an arenesulfonic acid.
SMILES: CCCCC(=O)C(=O)[O-]
The molecule is a medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid. It is a 2-oxo monocarboxylic acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 2-oxohexanoic acid.
SMILES: C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]
The molecule is an alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a glutamate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-glutamic acid. It is a conjugate acid of a L-glutamate(2-). It is an enantiomer of a D-glutamate(1-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol.
SMILES: CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
The molecule is an azulenofuran that is 3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying additional hydroxy, methyl and hydroxymethyl substituents at positions 4, 6 and 9 respectively (the 3aR,4S,9aS,9bR-diastereomer). Found in chicory. It has a role as an antimalarial, a sedative and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, a cyclic terpene ketone, an enone, a primary alcohol and a secondary alcohol.
SMILES: C([C@@H](C(=O)[O-])N)C(C(=O)[O-])O
The molecule is a doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid. It is a L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a 4-hydroxy-L-glutamate(1-).
SMILES: CC(C)[C@H]1C2=NC3=C(C=CC=CO3)C(=O)N2[C@@H](C(=O)N1)CC4=CC=CC=C4
The molecule is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and an isopropyl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a cyclic ether, a lactam, an organic heterotricyclic compound and an organonitrogen heterocyclic compound.
SMILES: C1CCCCC1
The molecule is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has a role as a non-polar solvent. It is a cycloalkane and a volatile organic compound.
SMILES: CC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O
The molecule is a teicoplanin A2 that has 8-methylnonanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
SMILES: C1=C[C@H]([C@@H](C(=C1)C(=O)[O-])[NH3+])O
The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid.
SMILES: CC/C=C\\C[C@@H]1/C(=C\\C=C/C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])/O1
The molecule is a docosanoid anion that is the conjugate base of 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid.
SMILES: C[C@H]1[C@H](OC(=O)N1C(=O)CCC2=CN=CC3=CC=CC=C32)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
The molecule is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-yl)propanoyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, an oxazolidinone and a member of isoquinolines. It derives from an oxazolidin-2-one.
SMILES: C[Si](C)(C)N[Si](C)(C)C
The molecule is an N-silyl compound obtained from ammonia by replacement of two of the hydrogens with trimethylsilyl groups. Hexamethyldisilazane is a derivatisation agent used in gas chromatography mass spectrometry applications. It has a role as a chromatographic reagent. It derives from a hydride of an ammonia.
SMILES: CN1C=NC=C1C2=C(C(=O)NC2=O)C3=CNC4=CC=CC=C43
The molecule is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)C(=O)O)O)O)O)O)O
The molecule is a glycosylglucopyranuronic acid that is beta-D-xylopyranose which is linked to beta-D-glucopyranuronic acid by a (1->2) glycosidic bond. It derives from a beta-D-xylose.
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
The molecule is a cholestanoid that is 4-cholesten-3-one carrying two additional hydroxy substituents at positions 7alpha and 25. It has a role as a human metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid and a C27-steroid. It derives from a cholest-4-en-3-one.
SMILES: C1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O)O)O)O
The molecule is a flavone C-glycoside that consists of apigenin carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol and a flavone C-glycoside. It derives from an apigenin.
SMILES: CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C4CCCCC4)NC(=O)CN
The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
SMILES: C1=CC(=CC(=C1)F)N
The molecule is a derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate. It is a primary arylamine and a fluoroaniline.
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
The molecule is an unsaturated heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid. Sequence: DUA2S-GlcNS6S. It is an unsaturated heparin disaccharide, an oligosaccharide sulfate and a monocarboxylic acid. It is a conjugate acid of a heparin disaccharide I-S(4-).
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCC(=O)O
The molecule is a methyl-branched fatty acid that is docosanoic acid (behenic acid) substituted by a methyl group at position 20. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a docosanoic acid.
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CC(=O)N
The molecule is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the pyrimidine ring is substituted by a 2-amino-2-oxoethyl group.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/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)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.
SMILES: C([C@@H](CO)O)C(=O)C=O
The molecule is a ketoaldopentose and deoxypentose that is 2-oxopentanal that is substituted at positions 4 and 5 by hydroxy groups (the 4S) enantiomer). It is a 2-oxo aldehyde, a primary alcohol, a secondary alcohol, a glycol, a ketoaldopentose and a deoxypentose.
SMILES: CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
The molecule is a C-glycosyl compound that is used (in its hemihydrate form) for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It is a C-glycosyl compound, a member of thiophenes and an organofluorine compound.
SMILES: C[C@H](CCCC(C)C)[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(CCC(=O)C4)C)O)O)C
The molecule is a 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing two additional hydroxy substituents at positions 7alpha and 12alpha. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-cholestane.
SMILES: C[C@H]1C[C@@H]([C@@H]2C(=O)C3=C(C=C(C=C3O[C@@]2([C@H]1O)C)OC)O)O
The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8, methyl groups at positions 3 and 4a and a methoxy group at position 6 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ether and a secondary alcohol.
SMILES: C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2([C@H](O1)O)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
The molecule is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, an enone, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.
SMILES: C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O
The molecule is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7'. It is a xanthene dye, an organobromine compound and a monocarboxylic acid. It is a conjugate acid of a 2',4',5',7'-tetrabromofluorescein(2-).
SMILES: CC1C/C(=C(\\C=C\\C2=CC=C(/C(=C/3\\C(=C(C(O3)(C(C1=O)C(=O)O)C)O)O)/O2)C)/C)/C
The molecule is a macrocycle isolated from Chaetomium globosum and has been shown to exhibit antifungal and cytotoxic activity. It has a role as a metabolite, an antineoplastic agent, an antifungal agent and a Chaetomium metabolite. It is a macrocycle, a cyclic ether, an oxo monocarboxylic acid and an enol.
SMILES: C(=C\\C(=C(/C(=O)O)\\N)\\C(=O)[O-])\\C=O
The molecule is a dicarboxylic acid anion that is the major structure at pH 7.3 of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid It has a role as a human metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
SMILES: CCCCCCCCCCCC[C@@H](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 (2R)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2R)-2-methyltetradecanoyl-CoA(4-).
SMILES: C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC
The molecule is the conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-N-methylcoclaurine.
SMILES: CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O)\\SC(=O)C2=CC=CC=C2)/C
The molecule is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an immunological adjuvant, a nutraceutical, an antioxidant, a provitamin B1 and a protective agent. It is an aminopyrimidine, a member of formamides, an organic phosphate and a thioester. It derives from a thiamine(1+).
SMILES: C([C@@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-sorbose 1-phosphate. Major microspecies at pH 7.3 It is a conjugate base of a L-sorbose 1-phosphate.
SMILES: C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)OS(=O)(=O)[O-])C(=O)[O-]
The molecule is the conjugate base of firefly sulfoluciferin; major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a firefly sulfoluciferin. It is an enantiomer of a firefly L-sulfoluciferin(2-).
SMILES: C(C[C@@H](C(=O)O)N)CN=C(N)NP(=O)(O)O
The molecule is an arginine derivative that is L-arginine substituted by a phosphono group at N(omega)-position. It has a role as an animal metabolite. It is a phosphagen, a L-arginine derivative, a non-proteinogenic L-alpha-amino acid and a phosphoamino acid. It is a conjugate acid of a N(omega)-phosphonato-L-arginine.
SMILES: C[C@H]1[C@@H](C(=O)N1S(=O)(=O)[O-])NC(=O)/C(=N\\OC(C)(C)C(=O)O)/C2=CSC(=[NH+]2)N
The molecule is a synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking. It has a role as a drug allergen, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and an antibacterial drug. It is a beta-lactam antibiotic allergen and a monobactam.
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)N
The molecule is an aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group. It is a conjugate acid of a 5-nitroanthranilate.
SMILES: CC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 19. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 19-HETE(1-).
SMILES: C[C@H](CCCCCCCCCCCCCC[C@H](CC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is (18R)-18-hydroxynonadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (18R)-18-hydroxynonadecanoic acid.
SMILES: C1[C@H](C(=O)NO1)[NH3+]
The molecule is an organic cation that is the conjugate acid of D-cycloserine, obtained by protonation of the amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a D-cycloserine.
SMILES: C1=CC=C(C=C1)C2=CC=CC=C2
The molecule is a benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops. It has a role as an antimicrobial food preservative and an antifungal agrochemical. It is a member of benzenes, an aromatic fungicide and a member of biphenyls.
SMILES: C[C@@H](/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid.
SMILES: CCCCOC(C)(C)[C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
The molecule is a member of the class of psoralens that is psoralen substituted by a methoxy group at position 4 and a [(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy group at position 9. Isolated from the roots of Angelica dahurica, it exhibits inhibitory activity against COX-2 and 5-lipooxygenase. It has a role as a metabolite, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of psoralens, an aromatic ether and a secondary alcohol. It derives from a psoralen.
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
The molecule is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 3'-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone.
SMILES: CC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)C3=NN(C=C3)CCN4CCOCC4
The molecule is a member of the class of pyrazoles 1-[2-(morpholin-4-yl)ethyl]pyrazole carrying an additional 3'-acetyl-1,1'-biphenyl-3-yl group at position 3. An antagonist at LRH-1. It has a role as a LRH-1 antagonist. It is a member of pyrazoles, a member of morpholines, a methyl ketone, a ring assembly and an aromatic ketone.
SMILES: C(CC(=O)N)C[NH+]=C(N)N
The molecule is a guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 4-guanidinobutanamide.
SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
The molecule is a carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical and a molluscicide. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O
The molecule is a kaempferol O-glucoside that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a kaempferol O-glucoside and a dihydroxyflavone.