anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC is N-docosanoyl-3-ketodihydrosphingosine. Its functional parent is behenate . It is also related to or classified as N-acyl-3-ketodihydrosphingosine  .
The molecule C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)C is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-glaucine. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-glaucine.
The molecule [H]C(CNc1ncnc2[nH]cnc12)=C(C)CO [H]C(CNc1ncnc2[nH]cnc12)=C(C)CO is zeatin. It has the role of cytokinin . It is also related to or classified as 6-isopentenylaminopurine .
The molecule C(CCCCCCCCCC)CCCCC(OC(C)(C)C)=O C(CCCCCCCCCC)CCCCC(OC(C)(C)C)=O is A hexadecanoate ester in which the carboxy hydrogen of hexadecanoic acid has been replaced by a tert-butyl group. It is also related to or classified as tert-butyl ester  . It is also related to or classified as hexadecanoate ester  .
The molecule C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C is a bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. It has a role as a human metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a glycochenodeoxycholate.
The molecule C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule NC(CC1=C[NH+]c2ccccc12)C(O)=O NC(CC1=C[NH+]c2ccccc12)C(O)=O is tryptophanyl radical cation. Its functional parent is tryptophan . It is a conjugate acid of tryptophanyl radical . It is also related to or classified as alpha-amino-acid radical cation .
The molecule COC1=CC(=CC(=C1OC)OC)CC2=C(N=C(NC2=O)N)N is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-hydroxy substituent. It is an aminopyrimidine and a hydroxypyrimidine. It derives from a trimethoprim.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O is an amino nonasaccharide consisting of nine (1->6)-linked N-acetyl-beta-D-glucosamine residues; a synthetic oligosaccharide version of poly(N-acetyl-beta-D-glucosamine) (PNAG). It contains a N-acetyl-beta-D-glucosaminyl group and a [6)-beta-D-GlcpNAc-(1->] residue.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3 is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC2=C(C=C1C(=O)CCC(=O)O)[C@H](CC2(C)C)C(C)C is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.
The molecule P(OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O P(OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O is A disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-mannose . Its functional parent is alpha-D-mannose 6-phosphate . It is also related to or classified as disaccharide phosphate , glycosylmannose derivative .
The molecule C=1(C(=CC=CC1)N)C=2C(=C(C=CC2)O)O C=1(C(=CC=CC1)N)C=2C(=C(C=CC2)O)O is 2'-aminobiphenyl-2,3-diol. It has the role of mouse metabolite . Its functional parent is biphenyl-2,3-diol . It is also related to or classified as aminobiphenyl .
The molecule CCCCCCCCCCCCC/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 is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a hexadecenoyl-CoA and an 11,12-saturated fatty acyl-CoA.
The molecule C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N is a naphthodithiin that is 5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin which is substituted by nitrile groups at positions 2 and 3. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a naphthodithiin, a dinitrile and a member of p-quinones.
The molecule CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)O is a tetracenomycin that is 1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a member of tetracenequinones, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin D3(1-).
The molecule CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid bearing an additional 15-hydroxy substituent. It has a role as a mouse metabolite. It is a HEPE and a hydroxy polyunsaturated fatty acid.
The molecule CCCCCCCCCCCCCCCCCCCC([O-])=O CCCCCCCCCCCCCCCCCCCC([O-])=O is A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as fatty acid anion 20:0  . It is also related to or classified as 2-saturated fatty acid anion  .
The molecule [H]O[Br](=O)(=O)=O [H]O[Br](=O)(=O)=O is perbromic acid. It is a conjugate acid of perbromate . It is also related to or classified as bromine oxoacid .
The molecule CS(=O)CCCCCCCCN is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a primary amino compound and a sulfoxide.
The molecule C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H] C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H] is A tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequenceby peptide linkages. It is an inhibitor of the calpains, a family of calcium-activated proteases which promote cell death. It has the role of serine protease inhibitor . It has the role of cathepsin B inhibitor . It has the role of EC 3.4.21.4 (trypsin) inhibitor . It has the role of bacterial metabolite . It has the role of calpain inhibitor . It is also related to or classified as aldehyde  . It is also related to or classified as tripeptide  .
The molecule C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O is the carbohydrate acid derivative anion that is the conjugate base of baicalin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a baicalin.
The molecule CCCCCCCC/C=C\\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 is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z)-tetracosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z)-tetracosadienoyl-CoA.
The molecule 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]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O is a branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCC/C=C\\CCCCC/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 is an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9Z)-octadecadienoyl-CoA.
The molecule CC1=CC2=C(C(C)=C1Cl)N(CC(=O)O)C(CO2)=O CC1=CC2=C(C(C)=C1Cl)N(CC(=O)O)C(CO2)=O is 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid. It has the role of EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(NC(=O)CC[C@@H](C(=O)[O-])[NH3+])[O-])O)O is major microspecies at pH 7.3 It is an organophosphate oxoanion, an organic phosphoramidate anion and an alpha-amino-acid anion. It derives from a CDP(3-) and a L-glutamine zwitterion.
The molecule [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCC [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCC is N-icosanoyl-3-ketodihydrosphingosine. Its functional parent is icosanoate . It is also related to or classified as N-acyl-3-ketodihydrosphingosine  .
The molecule C1=CC=C(C=C1)C[C@@H](CO)N is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is a member of amphetamines, an amino alcohol, a primary amino compound and a primary alcohol.
The molecule C1=CC=C2C(=C1)C(=CC(=O)O2)O is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-).
The molecule C(CCCCCC(CCC)C)CCCCC(O)=O C(CCCCCC(CCC)C)CCCCC(O)=O is A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 12. It has the role of marine metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .
The molecule C(CCCCC(CC(=O)[O-])O)CCCCO is an omega-hydroxy fatty acid anion that is the conjugate base of 3,12-dihydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a medium-chain fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3,12-dihydroxylauric acid.
The molecule C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C is 1-(2-methoxyphenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCOP(=O)(O)OCC is a dialkyl phosphate having ethyl as the alkyl group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a diethylphosphate(1-).
The molecule C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O is an aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs. It has a role as a membrane transport modulator. It is a secondary amino compound and an aminobenzoic acid. It derives from an anthranilic acid.
The molecule C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)[O-])C(=O)N)[NH+](C)C)O is an organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion.
The molecule COc1c2OCOc2cc2[nH]c3ccccc3c(=O)c12 COc1c2OCOc2cc2[nH]c3ccccc3c(=O)c12 is Evoxanthidine. Its functional parent is acridone . It is also related to or classified as acridines .
The molecule COc1c(OCC=C(C)C)cc2n(C)c3ccccc3c(=O)c2c1O COc1c(OCC=C(C)C)cc2n(C)c3ccccc3c(=O)c2c1O is Evoprenine. Its functional parent is acridone . It is also related to or classified as acridines .
The molecule C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C is a member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of indazoles, a member of pyrimidines, a member of morpholines, a member of cyclopropanes, an aromatic ether and a tertiary amino compound.
The molecule C1=CC=C(C(=C1)C(=O)CC(=O)O)N is a 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group. It has a role as a bacterial metabolite. It is a 3-oxo monocarboxylic acid and a substituted aniline. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 2-aminobenzoylacetate.
The molecule CC(C)CC(O)=O CC(C)CC(O)=O is A C5, branched-chain saturated fatty acid. It has the role of mammalian metabolite . It has the role of plant metabolite . It is a conjugate acid of isovalerate .  It is also related to or classified as short-chain fatty acid  . It is also related to or classified as methylbutyric acid , branched-chain saturated fatty acid .
The molecule OC(CC([O-])=O)(CC([O-])=O)C([O-])=O OC(CC([O-])=O)(CC([O-])=O)C([O-])=O is A tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has the role of fundamental metabolite . It is a conjugate acid of citrate(4-) . It is also related to or classified as citrate anion , tricarboxylic acid trianion .
The molecule C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O is a form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 10-formyltetrahydrofolate(2-).
The molecule C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O is the 6alpha-stereoisomer of 6-methylprednisolone. It has a role as an anti-inflammatory drug, a neuroprotective agent, an antiemetic, an adrenergic agent, a xenobiotic and an environmental contaminant. It is a 6-methylprednisolone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
The molecule CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-] is a dinitrotoluene that is toluene in which the hydrogens at positions 2 and 3 have been replaced by nitro groups. It has a role as an explosive.
The molecule C1CSC2=N[C@H](CN21)C3=CC=CC=C3 is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has a role as an antinematodal drug, an antirheumatic drug, an immunomodulator, an immunological adjuvant and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an enantiomer of a dexamisole.
The molecule CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O is a beta-D-galactopyranoside having a methyl substituent at the anomeric position. It is a beta-D-galactoside, a monosaccharide derivative and a methyl D-galactoside.
The molecule COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a methyl ester, a tertiary alcohol, a member of catechols, a cinnamate ester and a secondary alcohol. It derives from a 3,5-di-O-caffeoyl quinic acid.
The molecule C1[C@H]2C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C(=O)N2[C@@H]6[C@]1(C7=CC=CC=C7N6)O is a member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is a member of asperlicins, an organic heteroheptacyclic compound, an aminal and a tertiary alcohol.
The molecule C(CCl)OP(=O)(OCCCl)OCCCl is a trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is a trialkyl phosphate and an organochlorine compound.
The molecule C(C(=O)O)(F)F is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid. It is a conjugate acid of a difluoroacetate.
The molecule O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCCCCC)C(=O)O)CCCCCCCC O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCCCCC)C(=O)O)CCCCCCCC is Rubratoxin acid E. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(NC2=O)C)O is a member of the class of pyranopyrroles with formula C17H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.
The molecule C(C(=O)C(=O)O)OP(=O)(O)O is a carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. It derives from a pyruvic acid. It is a conjugate acid of a 3-phosphonatooxypyruvate(3-).
The molecule C1(=CC=CC=C1C(=O)OCCCCCC)C(=O)O C1(=CC=CC=C1C(=O)OCCCCCC)C(=O)O is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. Its functional parent is hexan-1-ol . It is also related to or classified as phthalic acid monoester .
The molecule COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid. Its functional parent is 5-hydroxyferulic acid . It is also related to or classified as acyl-CoA  .
The molecule C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.
The molecule C1C[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)OC1 is a polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heterotricyclic compound.
The molecule COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)CO)CO is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of methoxybenzenes, a member of phenols and a primary alcohol.
The molecule C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O is CDP-4-dehydro-3,6-dideoxy-D-glucose. Its functional parent is CDP-D-glucose . It is a conjugate acid of CDP-4-dehydro-3,6-dideoxy-D-glucose(2-) . It is also related to or classified as CDP-sugar  .
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position. It has a role as a human metabolite and a mouse metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 6-oxoprostaglandin F1alpha(1-).
The molecule CC1=C(C(CCC1)(C)C)CC/C(=C/C=C/C(=C/CO)/C)/C is a retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol It has a role as a marine xenobiotic metabolite. It is a retinoid and a primary alcohol.
The molecule Cc1cc(C2CCCCC2)n(O)c(=O)c1 Cc1cc(C2CCCCC2)n(O)c(=O)c1 is A cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, respectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has the role of antibacterial agent . It has the role of antiseborrheic . It is also related to or classified as hydroxypyridone antifungal drug , cyclic hydroxamic acid , pyridone .
The molecule C(=C/C(=O)O)\\C=C\\C(=O)[O-] is a dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a trans,trans-muconic acid. It is a conjugate acid of a trans,trans-muconate.
The molecule Oc1nc(O)nc(NC2CC2)n1 Oc1nc(O)nc(NC2CC2)n1 is A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent. It has the role of mouse metabolite . Its functional parent is ammelide . It is also related to or classified as monoamino-1,3,5-triazine , dihydroxy-1,3,5-triazine .