anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(O)=C(C=C3)C(C)C)C)[H])(CO)C O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(O)=C(C=C3)C(C)C)C)[H])(CO)C is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , tricyclic diterpenoid .
The molecule COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I] is an azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3beta-hydroxy group is replaced by 4-((123)I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes. It has a role as a radioactive imaging agent and a radiopharmaceutical. It is an azabicycloalkane, an organofluorine compound and a methyl ester. It derives from an ecgonine.
The molecule C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)O)O)/C is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and a member of rifamycins. It is a conjugate acid of a 27-O-demethylrifamycin SV(1-).
The molecule COC1=C(C=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(OC)C=CC=C2F)=C1)C(O)=O COC1=C(C=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(OC)C=CC=C2F)=C1)C(O)=O is an organic heterotricyclic compound that is 5H-pyrimido[5,4-d][2]benzazepine substituted by (4-carboxy-3-methoxyphenyl)amino, 2-fluoro-6-methoxyphenyl, and chloro groups at positions 2, 7 and 9, respectively. It is an aurora A kinase inhibitor (IC50 = ~1 nM). It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of Aurora kinase inhibitor .    It is also related to or classified as organochlorine compound  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monomethoxybenzene , methoxybenzoic acid , organic heterotricyclic compound , secondary amino compound .
The molecule [H]OC([O])=O [H]OC([O])=O is hydroxidodioxidocarbon(.). It is a conjugate acid of trioxidocarbonate(.1-) . It is also related to or classified as carbon oxoacid .
The molecule [O-]I is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a dihydroxyflavone and a kaempferol O-glucoside.
The molecule C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-] is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)O is a C79 mycolic acid having a C53 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 a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.
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](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)CO)O)O is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residu joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-GalpNAc-(1->3)-beta-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.
The molecule CC(C)(C)NC[C@H](COC1=CC=CC2=C1C[C@H]([C@H](C2)O)O)O is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'S)-nadolol.
The molecule [H][S+]([H])[H] [H][S+]([H])[H] is sulfonium. It is a conjugate acid of hydrogen sulfide . It is also related to or classified as sulfonium compound , sulfur hydride , onium cation .
The molecule C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N is the predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6. It has a role as a cardiovascular drug, a hematologic agent and a mitogen.
The molecule C1C(=O)N(C(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-])CO is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group and at position 3 by a hydroxymethyl group. It has a role as an antiinfective agent, an antibacterial drug and a hepatotoxic agent. It is a nitrofuran antibiotic, an imidazolidine-2,4-dione, an organonitrogen heterocyclic antibiotic and a hydrazone. It derives from a semicarbazide.
The molecule [C@H]1([C@@H]([C@@]2([C@@](C(=C1)C)(CC[C@@H](C2)C)[H])[H])/C=C/C)C(C3=C(C(C=4C=CC(=CC4)O)=CNC3=O)O)=O [C@H]1([C@@H]([C@@]2([C@@](C(=C1)C)(CC[C@@H](C2)C)[H])[H])/C=C/C)C(C3=C(C(C=4C=CC(=CC4)O)=CNC3=O)O)=O is 8-epi-ilicicolin H.   It is also related to or classified as phenols  . It is also related to or classified as octahydronaphthalenes , ilicicolin , monohydroxypyridine , pyridone , aromatic ketone , carbobicyclic compound .
The molecule C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 3 and 5. It has been isolated from Anaxagorea luzonensis. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule CCCCCCCCC[C@H](O)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 CCCCCCCCC[C@H](O)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 A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxydodecanoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is lauroyl-CoA . Its functional parent is (S)-3-hydroxylauric acid . It is a conjugate acid of (S)-3-hydroxylauroyl-CoA(4-) . It is also related to or classified as (S)-3-hydroxyacyl-CoA  . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O is a member of glucuronates and an UDP-amino sugar. It derives from a D-glucuronate. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.
The molecule O(C1=C(O)C(OC)=CC(=C1)C[C@@H]2NC[C@H](CC3=CC=CC=C3)[NH2+]C2)C O(C1=C(O)C(OC)=CC(=C1)C[C@@H]2NC[C@H](CC3=CC=CC=C3)[NH2+]C2)C is major microspecies at pH 7.3. It is a conjugate acid of Hancockiamide D . It is also related to or classified as ammonium ion derivative .
The molecule C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O is a member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a member of piperidines, a N-acylazetidine, a tertiary alcohol, an aromatic amine, a secondary amino compound, a difluorobenzene and an organoiodine compound. It is a conjugate base of a cobimetinib(1+).
The molecule [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)C(O)=O)OC(=O)C)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C)OCCCN)NC(C)=O)NC(C)=O [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)C(O)=O)OC(=O)C)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)C)OCCCN)NC(C)=O)NC(C)=O is A linear trisaccharide derivative consisting of 2-acetamido-4-O-acetyl-2-deoxy-beta-D-mannuronic acid, N-acetyl-alpha-L-fucosamine and N-acetyl-alpha-D-fucosamine residues all linked sequentially (1->3) with the N-acetylfucosamine residue linked glycosidically to a 3-aminopropyl group. A synthetic conjugation-ready CP8 trisaccharide bearing an amine linker, which effectively serves for immunological evaluation in Staphylococcus aureus vaccine development. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .
The molecule [H][C@@]12CCC[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C [H][C@@]12CCC[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C is A triterpene that is docosahydropicene substituted by 8 methyl groups at positions 2, 2, 4a, 6a, 8a, 9, 12b and 14a. It has the role of metabolite . It is also related to or classified as triterpene  .
The molecule C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O is a 2-hydroxy monocarboxylic acid that is lactic acid substituted by a 4-hydroxy-3,5-diiodophenyl group at position 3. It is an organoiodine compound, a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(4-hydroxy-3,5-diiodophenyl)lactate.
The molecule CC1=C([C@H]2C3=CC[C@@H]4[C@]5(CC[C@H]6[C@]([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)(CO[C@H](O6)CO)C)C)C is a triterpenoid saponin thatr is the beta-D-glucopyranosyl ester of 3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid. Isolated from Ilex oblonga, it exhibits activity against TMV. It has a role as an antiviral agent and a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and an oxacycle.
The molecule C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C([O-])=CC(=C3)OC C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C([O-])=CC(=C3)OC is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .
The molecule CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(C)C.[Cl-] is an iminium salt composed of 4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a victoria blue 4R(1+).
The molecule C1=CC(=S)NC=C1 is pyridine substituted at C-2 by a sulfanyl group. It has a role as a fluorescence quencher and an allergen. It is a member of pyridines and an aryl thiol.
The molecule CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)O)O is a thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation. It has a role as a mouse metabolite. It is an epoxy monocarboxylic acid and a thromboxanes A. It is a conjugate acid of a thromboxane A2(1-).
The molecule CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O is A phylloquinone that consists of 1,4-naphthoquinone bearing a phytyl group at position 2. It is also related to or classified as phylloquinones .
The molecule CC(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 short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of pivaloyl-CoA; major species at pH 7.3. It is a short chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a pivaloyl-CoA.
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O is an organosulfate oxoanion resulting from the removal of a proton from the sulfate group of N-acetyl-beta-D-galactosamine 6-sulfate. It is a conjugate base of a N-acetyl-beta-D-galactosamine 6-sulfate.
The molecule C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O is a C20-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A12 in the presence of a beta-OH at C-2 (gibbane numbering). It is a dicarboxylic acid, a C20-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A14(2-).
The molecule CC1=CC2=C(C=C1)N=C(NC(=O)CSC1=NC3=C(SCC3)C(=O)N1C1=CC=CC=C1)S2 CC1=CC2=C(C=C1)N=C(NC(=O)CSC1=NC3=C(SCC3)C(=O)N1C1=CC=CC=C1)S2 is A thienopyridine that is 6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one substituted by {2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl}sulfanediyl and phenyl groups at positions 2 and 3, respectively. It is an ATP-competitive CK1delta inhibitor and also a Wnt/beta-catenin signal pathway inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of Wnt signalling inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organic sulfide  . It is also related to or classified as benzenes , thienopyridine , benzothiazoles .
The molecule CC1=C(C2=C([C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)N)C(=O)C1=O)O is a member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin A(1-).
The molecule C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C is A quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has the role of nicotinic acetylcholine receptor agonist . It has the role of muscle relaxant . It is also related to or classified as quaternary ammonium ion  .
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](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)OC[C@@H]6[C@@H]([C@@H]([C@H]([C@H](O6)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)CO)O)CO)O)O)O)O is a branched amino oligosaccharide that is an undecasaccharide derivative in which two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl pentasaccharide chains are linked (1->3) and (1->6) to an N-acetyl-alpha-D-galactosamine residue at the reducing end. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule OC1=C(C(OCC=2C=CC=CC2)=O)C=C(O)C=C1 OC1=C(C(OCC=2C=CC=CC2)=O)C=C(O)C=C1 is A benzoate ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of phenylmethanol. It has the role of plant metabolite . Its functional parent is 2,5-dihydroxybenzoic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester , benzyl ester .
The molecule CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCCC3)C4=CC=C(C=C4)N(C)C)OC)OC is a member of the class of coumarins that is 5,7-dimethoxy-2H-chromen-2-one substituted by a pentyl group and a 1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl group at positions 4 and 8, respectively. It is a member of coumarins, an aromatic ether, a member of pyrrolidines and a tertiary amino compound.
The molecule C=1(C(NC=2C=C(C=CC2)CO)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O C=1(C(NC=2C=C(C=CC2)CO)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O is an aromatic primary alcohol resulting from the hydroxylation of the 3'-methyl group of the phenyl ring of torasemide. It is a metabolite of torasemide. It has the role of drug metabolite . It has the role of human xenobiotic metabolite . Its functional parent is torasemide . It is also related to or classified as aromatic primary alcohol  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aminopyridine , secondary amino compound .
The molecule CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.
The molecule [C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C(=C(C=C3O)C(C)C)OC)C)[H] [C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C(=C(C=C3O)C(C)C)OC)C)[H] is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , abietane diterpenoid , carbotricyclic compound , alpha,beta-unsaturated monocarboxylic acid , tricyclic diterpenoid .
The molecule C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)[C@@H](CCC(C)C)O is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 22R. It is an oxysterol, a 7alpha-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule C1=CC(=C(C=C1CCNC(=O)CCN)O)O C1=CC(=C(C=C1CCNC(=O)CCN)O)O is 3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide. Its functional parent is dopamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as catechols  . It is also related to or classified as primary amino compound .
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule C=CC(C)(C)[C@@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-] C=CC(C)(C)[C@@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-] is major microspecies at pH 7.3.  It is also related to or classified as zwitterion  . It is also related to or classified as benzodiazepine .
The molecule C[C@@H]1C(=C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)N is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose; major species at pH 7.3. It is a conjugate base of a GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose.
The molecule C=CC(C)(C)[C@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-] C=CC(C)(C)[C@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-] is major microspecies at pH 7.3.  It is also related to or classified as zwitterion  . It is also related to or classified as benzodiazepine .
The molecule C12=C(C(C=CN1)=O)C=CC=C2 C12=C(C(C=CN1)=O)C=CC=C2 is A quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is also related to or classified as quinolone .
The molecule C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-glucose.
The molecule OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O is the conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as carbohydrate acid anion .
The molecule O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4O)C(C)C)C)[H] O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4O)C(C)C)C)[H] is A tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite .  It is also related to or classified as phenols  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic triterpenoid , aromatic ether , organic heterotetracyclic compound .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)O)C(=O)O)CO)O)O is an N-acetyl-alpha-D-glucosaminide having (S)-malyl as the anomeric substituent. It derives from a (S)-malic acid. It is a conjugate acid of a (S)-malyl N-acetyl-alpha-D-glucosaminide(2-).
The molecule CCCCN1C(=O)C(=O)N(C1=S)CCCC CCCCN1C(=O)C(=O)N(C1=S)CCCC is 1,3-dibutyl-2-sulfanylideneimidazolidine-4,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C=1(C=2NC=C3C[C@@H](CO)NC([C@H](C(C)C)N(C)C(C32)=CC1)=O)[C@](CCC(C(C)=C)O)(C=C)C C=1(C=2NC=C3C[C@@H](CO)NC([C@H](C(C)C)N(C)C(C32)=CC1)=O)[C@](CCC(C(C)=C)O)(C=C)C is lyngbyatoxin B. Its functional parent is lyngbyatoxin A . It is also related to or classified as indoles .
The molecule C[C@H](CCC(C(C)C=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 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.