anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)O is a carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has a role as an antibacterial drug and a drug allergen. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O is a stilbenoid that is the (2S,3S)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3R)-trans-delta-viniferin.
The molecule O=C1C=CC(=O)C=C1 O=C1C=CC(=O)C=C1 is the simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. It has the role of cofactor . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as 1,4-benzoquinones  .
The molecule CC(=O)CC(=O)C is a beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of an acetylacetonate.
The molecule C[O-] is an organic anion that is the conjugate base of methanol. It has a role as a human metabolite. It is a conjugate base of a methanol.
The molecule O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C=O)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C O([C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)C=O)[C@@H](N)C[C@H]1N)[C@H]3OC[C@](O)([C@H](NC)[C@H]3O)C is 6'-Oxogentamicin X2. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule CC(C)=CC=O CC(C)=CC=O is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has the role of metabolite . Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as enal  .
The molecule C1CC(=O)OC2=CC=CC=C21 is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin.
The molecule O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O is 1D-myo-inositol 4,5-bisphosphate. Its functional parent is myo-inositol . It is also related to or classified as myo-inositol bisphosphate .
The molecule C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 3-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3-sulfate.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-phenylalanine. It is a N-acyl-L-phenylalanine and a fatty amide. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-phenylalaninate.
The molecule O(C=1C(O)=C(CCC(=O)C)C=CC1O)C O(C=1C(O)=C(CCC(=O)C)C=CC1O)C is 4-(2,4-dihydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC=C4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC=C4 is N-[(4R,7R,8S)-5-(benzenesulfonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC(=CC=C1O)S(=O)(=O)O is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. It derives from a phenol.
The molecule O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 19-(4-hydroxyphenyl)nonadecanoyl-AMP; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2 is a dipeptide resulting from the formal condensation of the carboxy group of N-benzyloxycarbonyl-L-valine with the amino group of L-phenylalanine aldehyde. It is a potent cell-permeable inhibitor of calpain I and II, and is also a gamma-secretase inhibitor. It has a role as an EC 3.4.22.53 (calpain-2) inhibitor, an EC 3.4.22.52 (calpain-1) inhibitor, an EC 3.4.23.46 (memapsin 2) inhibitor, an antileishmanial agent and an apoptosis inhibitor. It is an aldehyde, a dipeptide and a carbamate ester.
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)CO)O)O)CO)O)O)O)O is a branched amino octasaccharide comprised of a sequence of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked (1->3), (1->4) and (1->4), to the beta-D-mannose of which is (1->6)-linked a tetrasaccharide branch comprising N-acetyl-alpha-neuraminose, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->6), (1->4) and (1->2). It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
The molecule C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\\CC(=O)O)/C3=CSC(=N3)N)C(=O)O.O.O is the dihydrate of ceftibuten. It is used as an orally administered treatment for urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It contains a ceftibuten.
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](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)CO)O)O is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12 Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12 is A hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has the role of anticoagulant . It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor . It has the role of vitamin K antagonist . It has the role of Hsp90 inhibitor . It is also related to or classified as hydroxycoumarin .
The molecule OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O is the dicarboxylate anion of cromoglycic acid. It is also related to or classified as dicarboxylic acid dianion  .
The molecule C[C@@H]1[C@H](CC[C@@H](O1)O[C@@H]2C(=O)C(=C([C@@]3([C@]2(CC4=C(C5=C(C(=O)C=C(C5=O)OC)C(=C4C3=O)O)C)O)O)O)C(=O)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)OC(=O)C7=C(C=CC(=C7O)C)C)(C)O is a carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a carbopolycyclic compound, a glycoside, a member of pyrans, a carbohydrate-containing antibiotic, a member of phenols, an enol, a benzoate ester, a member of p-quinones and a tertiary alpha-hydroxy ketone. It derives from a 3,6-dimethylsalicylic acid.
The molecule C1CC(=O)O[C@@H]1C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of (S)-alpha-hydroxyglutaric acid-gamma-lactone, obatined by deprotonation of the carboxy group. It derives from a (S)-2-hydroxyglutarate(2-). It is a conjugate base of a (S)-alpha-hydroxyglutaric acid-gamma-lactone.
The molecule [H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1 [H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1 is the anion formed by deprotonating fosinopril at the carboxyl proton. It is also related to or classified as monocarboxylic acid anion  .
The molecule C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@]4([C@H]2CCC5=C4C(=O)OC5)C)O)(CC[C@@H](C3(C)C)O)C is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, a terpene lactone, an organic heteropentacyclic compound, a gamma-lactone and a secondary alcohol.
The molecule CCCCCCC(CCCCCC)O is a secondary alcohol that s tridecane substituted by a hydroxy group at position 7. It has a role as a plant metabolite. It derives from a hydride of a tridecane.
The molecule CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]3(CCC(=O)O)O)(C)O)CCC(=O)O.[Fe] is a metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6. It has a role as a cofactor. It is a dicarboxylic acid, a ferroheme, a metallochlorin, a tertiary alcohol and a diol. It derives from a ferroheme b. It is a conjugate acid of a heme d cis-diol(2-).
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Brassica nigra. It has a role as a plant metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a disaccharide derivative.
The molecule O(C1C(OC2OC(C(O)C(O)C2N)CN)C(NC(=O)C)CC(N)C1O)[C@@H]3O[C@@H]([C@@H](OC4OC(C(O)C(O)C4N)CN)[C@H]3O)CO O(C1C(OC2OC(C(O)C(O)C2N)CN)C(NC(=O)C)CC(N)C1O)[C@@H]3O[C@@H]([C@@H](OC4OC(C(O)C(O)C4N)CN)[C@H]3O)CO is N3'-Acetylneomycin. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl is N-[(2S,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is a fully saturated beta-D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.
The molecule C1=CC=C(C=C1)CC[NH3+] is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine.
The molecule OC[C@H](O)COP(O)(O)=O OC[C@H](O)COP(O)(O)=O is an optically active glycerol 1-phosphate having (S)-configuration. It has the role of archaeal metabolite . It is a conjugate acid of sn-glycerol 1-phosphate(2-) . It is also related to or classified as glycerol 1-phosphate  . It is also related to or classified as sn-glycerol 1-phosphates .
The molecule CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid.
The molecule C=CCC1=CC2=C(C=C1)OCO2 is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. It has a role as a plant metabolite, a flavouring agent, an insecticide and a metabolite.
The molecule CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-2-enoic acid. It has the role of mouse metabolite . Its functional parent is but-2-enoyl-CoA . Its functional parent is 3-methylbut-2-enoic acid . It is a conjugate acid of 3-methylbut-2-enoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , 2-enoyl-CoA , methyl-branched fatty acyl-CoA , short-chain fatty acyl-CoA .
The molecule CC(C)CC=O CC(C)CC=O is A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It is also related to or classified as methylbutanal .
The molecule Oc1cccc(O)c1CC([O-])=O Oc1cccc(O)c1CC([O-])=O is A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. Its functional parent is acetate . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O is A six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has the role of human metabolite . It is a conjugate acid of neocasomorphin(1-) . It is also related to or classified as oligopeptide  .
The molecule C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@@H]6[C@@H]([C@@H]([C@H]([C@@](O6)([C@H](C)C(=O)O)O)C)OC)C)C)O)C)C)C)(C)O)C is a polyether antibiotic produced by a strain of Streptomyces mutabilis NRRL 8088. It has a role as a bacterial metabolite and an ionophore. It is a polyether antibiotic, a spiroketal, a 3-hydroxy monocarboxylic acid, a cyclic hemiketal and a member of oxolanes. It is a conjugate acid of a mutalomycin(1-).
The molecule Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1 Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1 is conjugate acid of 7-aminomethyl-7-deazaguanine. It is a conjugate acid of 7-aminomethyl-7-deazaguanine . It is also related to or classified as ammonium ion derivative .
The molecule CC(C)(C)C([O-])=O CC(C)(C)C([O-])=O is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is also related to or classified as monocarboxylic acid anion  .
The molecule CC(C)CCCCCCCCCCCCO is a long-chain fatty alcohol that is tetradecan-1-ol bearing a methyl substituent at position 13. It is a long-chain primary fatty alcohol and a fatty alcohol 15:0.
The molecule CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O is complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia. It has a role as an antimicrobial agent and an antineoplastic agent. It is a quinolone and a member of pyridines.
The molecule CC1CCC(C(O)C1)C(C)(C)O CC1CCC(C(O)C1)C(C)(C)O is A p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It is also related to or classified as p-menthane monoterpenoid .
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-acetyl-ADP-D-ribose.
The molecule CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C is an iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group. It has a role as an antibacterial agent and an antifungal agent.
The molecule C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O is a heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a secondary amino compound, a tertiary carboxamide and a dicarboxylic acid.
The molecule COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/C=O is a lignan isolated from the seeds of Crataegus pinnatifida. It has a role as a plant metabolite. It is a member of benzofurans, a dimethoxybenzene, a primary alcohol, an aldehyde and a lignan.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)C(=O)O)O)O)O)O)O)O is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule CP(O)([O-])=O CP(O)([O-])=O is an organophosphonate oxoanion that is the conjugate base of methylphosphonic acid, obtained by deprotonation of one of the two phosphonate OH groups. It is a conjugate acid of methylphosphonate(2-) . It is also related to or classified as organophosphonate oxoanion .
The molecule Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12 Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12 is stipitatonic acid. It is a conjugate acid of stipitaton-4-olate . It is also related to or classified as cyclic dicarboxylic anhydride , cycloheptafuran .
The molecule OC(=O)Cc1cccc(O)c1 OC(=O)Cc1cccc(O)c1 is A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has the role of human xenobiotic metabolite . Its functional parent is acetic acid . It is a conjugate acid of 3-hydroxyphenylacetate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .
The molecule CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C is a steroid ester obtained by the formal condensation of the hydroxy group of beta-sitosterol with acetic acid. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is an acetate ester and a steroid ester. It derives from a sitosterol. It derives from a hydride of a stigmastane.
The molecule CC(=CC(=O)O)C is a methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has a role as a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-butenoic acid.
The molecule CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])[O-] is a thiamine phosphate. It has a role as a human metabolite. It is a conjugate base of a thiamine(1+) monophosphate(1-).
The molecule CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1 is a carbamate ester obtained by the formal condensation of phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbamate ester and a monocarboxylic acid amide. It derives from a phenylcarbamic acid.
The molecule CC(C)C1CCC(=C)C=C1 CC(C)C1CCC(=C)C=C1 is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). It has the role of plant metabolite . It is also related to or classified as phellandrene .
The molecule C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C is 2-chloro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCC(/C=C/C(C(C/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O is a trihydroxyicosatrienoate that is the conjugate base of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid.
The molecule C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)O is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3alpha-hydroxy steroid. It is a conjugate acid of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).
The molecule CCC[C@H](C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as a plant metabolite and an antileishmanial agent. It derives from a pentan-2-ol.