anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1CN([C@H](CN1C(=O)/C=C/C2=CC=CC=C2)C)C is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.
The molecule OC(C(O)=O)=C(C)C OC(C(O)=O)=C(C)C is an alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as 2-hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule CC(C)(C1CC2=C(C=C3C(=C2O1)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)OC)O is a a methoxyisoflavone that is a 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from a luteone.
The molecule O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C is major microspecies at pH 7.3. It is also related to or classified as 2,5-diketopiperazines  .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has a role as a marine metabolite, a rat metabolite and a xenobiotic metabolite. It is an allo-bile acid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a C24-steroid. It is a conjugate acid of an allodeoxycholate.
The molecule C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)OS(=O)(=O)O is an androstanoid that is dehydroepiandrosterone 3-sulfate substituted by a hydroxy group at the 16alpha-position. It has a role as a human xenobiotic metabolite. It is a steroid sulfate, a 17-oxo steroid, an androstanoid, a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a dehydroepiandrosterone. It is a conjugate acid of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-).
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=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 is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA.
The molecule CC(C)(C)C1=C(C=CC(=C1)O)OC is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the methoxy group is replaced by a tert-butyl group. It is a member of phenols and an aromatic ether.
The molecule C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O is A dihydroxypyrrolidine that is 5-methylpyrrolidine-3,4-diol bearing a {[(1R)-2-hydroxy-1-phenylethyl]amino}methyl substituent at position 2. It is also related to or classified as dihydroxypyrrolidine .
The molecule CC(C(C1=CC(=C(C=C1)O)OC)O)N CC(C(C1=CC(=C(C=C1)O)OC)O)N is 4-(2-amino-1-hydroxypropyl)-2-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O is a branched amino hexasaccharide comprising a linear pentasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
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)NC3=CC=CC=C3 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)NC3=CC=CC=C3 is 1-[[(3S,9S,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]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(COC2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(COC2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)CO is A glycosylglycerol that is glycerol in which the hydroxy groups at positions 1 and 2 have been converted into the corresponding L-fucopyranoside and D-glucopyranoside derivatives, respectively. Its functional parent is D-glucopyranose . Its functional parent is fucopyranose . It is also related to or classified as glycosylglycerol .
The molecule CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C is A cyclic carotene obtained by the cyclisation of lycopene. It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as carotenoid beta-end derivative  . It is also related to or classified as cyclic carotene .
The molecule C(C(C(=O)[O-])O)(C(=O)[O-])O is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.
The molecule C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-] is a phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid. It is a conjugate base of a picric acid.
The molecule C(CCCCCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCCCCO is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxydotriacontanoic acid, obtained by deprotonation of the carboxy group. It is an omega-hydroxy fatty acid anion, an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxydotriacontanoic acid.
The molecule C1C=NC=N1 C1C=NC=N1 is imidazole tautomer which has the migrating hydrogen at position 4. It is also related to or classified as imidazole  .
The molecule O=C1CCCCCN1 O=C1CCCCCN1 is A member of the class of caprolactams that is azepane substituted by an oxo group at position 2. It has the role of human blood serum metabolite . It is also related to or classified as caprolactams .
The molecule CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1 CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1 is A phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of first generation antipsychotic . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor . It is also related to or classified as piperidines , phenothiazines .
The molecule O=C(C)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](OC)O1)O)O)OC(C)=O O=C(C)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](OC)O1)O)O)OC(C)=O is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is also related to or classified as beta-D-galactoside  . It is also related to or classified as O-acyl carbohydrate , monosaccharide derivative .
The molecule C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)[NH2+]C(=O)C2=C(C(=CC=C2)O)O)[NH2+]C(=O)C3=C(C(=CC=C3)O)O)[NH2+]C(=O)C4=C(C(=CC=C4)O)O.[Fe] is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of a ferrienterobactin(3-).
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@@H](C[C@]34C)O is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 2. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an androstanoid, a 2alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone.
The molecule CN[C@@H](CCC(=O)O)C(=O)O is a N-methyl-L-alpha-amino acid with L-glutamic acid as the amino acid component. It has a role as a bacterial xenobiotic metabolite. It is a N-methyl-L-alpha-amino acid and a methyl-L-glutamic acid. It is a conjugate acid of a N-methyl-L-glutamate(1-).
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3 is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-serine. Its functional parent is L-serine . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .
The molecule CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C is 17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)[NH3+] is the conjugate acid of L-tryptophanamide arising from protonation of the alpha-amino group; major species at pH 7.3. It is a conjugate acid of a L-tryptophanamide.
The molecule C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3 is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. It has a role as a fungal xenobiotic metabolite.
The molecule C(=[N-])=O is a pseudohalide anion and an organonitrogen compound. It has a role as a human metabolite. It is a conjugate base of an isocyanic acid and a cyanic acid.
The molecule COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O is a member of the class of xanthones that is swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol. It derives from a swertianin.
The molecule O([C@H]1[C@@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO O([C@H]1[C@@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO is A beta-D-Galp-(1->3)-L-Araf in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is beta-D-galactose . Its functional parent is alpha-L-arabinofuranose . It is also related to or classified as beta-D-Galp-(1->3)-L-Araf  .
The molecule CCNC(=O)COC(=O)CCC(=O)C1=CC=CS1 CCNC(=O)COC(=O)CCC(=O)C1=CC=CS1 is 4-oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester. It is also related to or classified as oxo carboxylic acid .
The molecule C1CCC2=C(C1)C3=C(S2)N(C(=O)N(C3=O)CCC4=CC=CC=C4)CC(=O)N C1CCC2=C(C1)C3=C(S2)N(C(=O)N(C3=O)CCC4=CC=CC=C4)CC(=O)N is 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule CCCc1ccccc1 CCCc1ccccc1 is an alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group. It is also related to or classified as alkylbenzene  .
The molecule C1=CC=C2C(=C1)C=CC3=C2C=C(C(=N)O3)C(=S)N C1=CC=C2C(=C1)C=CC3=C2C=C(C(=N)O3)C(=S)N is 3-imino-2-benzo[f][1]benzopyrancarbothioamide. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C(CC(=O)O)/C=C/C(=O)O is a hexenedioic acid where the C=C double bond is located at the 2-position. It is a conjugate acid of a hex-2-enedioate.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[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)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O is alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the anomeric configuration at the reducing-end GlcNAc residue is beta. It has a role as an epitope.
The molecule C1=CC=C(C(=C1)CC(C(=O)O)N)F is a phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes.
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp and a beta-(1->4)-galactotriose.
The molecule C1CCC2=C(C1)C3=C(S2)N=C(N=C3SCC(=O)NCC4=CC=CO4)C5CC5 C1CCC2=C(C1)C3=C(S2)N=C(N=C3SCC(=O)NCC4=CC=CO4)C5CC5 is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thio]-N-(2-furanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule O(P(O)(=O)O)C[C@H]1O[C@@H](N2C=C(CCCC(CO)O)C(NC2=O)=O)C[C@@H]1O O(P(O)(=O)O)C[C@H]1O[C@@H](N2C=C(CCCC(CO)O)C(NC2=O)=O)C[C@@H]1O is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is dUMP . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .
The molecule C[C@@H]1CC=CCCNC(=O)[C@@H](COC1=O)C2=CC=CC=C2 C[C@@H]1CC=CCCNC(=O)[C@@H](COC1=O)C2=CC=CC=C2 is LSM-36771. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OP(=O)(O)OP(=O)(O)[O-] is a monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)O is a single-stranded DNA oligonucleotide consisting of five deoxyguanosine, six deoxycytidine, two deoxyadenosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence T-C-G-A-G-C-T-G-C-C-T-T-C-A-G-T-C-G-T. When part of a longer DNA sequence it can exist in a hairpin structure, with hydrogen bonding linking the six complementary base pairs C(2)-G(18), G(3)-C(17), A(4)-T(15), C(6)-G(15), T(6)-A(14) and G(8)-C(13). It has a role as an epitope.
The molecule C[C@@]12C[C@H]([C@H](C([C@H]1CC3=C(O2)C(=CC(=C3)/C=C/C4=CC(=C5CC(C(OC5=C4)(C)C)O)O)OC)(C)C)O)O is a stilbenoid isolated from Macaranga alnifolia and has been shwon to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromanes, an organic heterotricyclic compound, a stilbenoid and a member of phenols.
The molecule C1=CC=C(C=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O is azobenzene derivative carrying a single sulfonate substituent at the meta-position. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a m-azobenzenesulfonate.
The molecule C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetyl-D-muramoyl-L-alanine.
The molecule CCCCCCCCCCCCC/C=C\\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (2Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
The molecule CC(=O)NCC(O)C1=CC=C(O)C=C1 CC(=O)NCC(O)C1=CC=C(O)C=C1 is A member of the class of tyramines that is octopamine in which one of the amino hydrogens is replaced by an acetyl group. It is a metabolite of octopamine which is found in the brains of ants and fruit flies. It has the role of animal metabolite . Its functional parent is octopamine . It is also related to or classified as acetamides , tyramines .
The molecule CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl is an aromatic amide resulting from the formal condensation of the carboxy group of 1-methylcyclohexanecarboxylic acid with the amino group of 4-amino-2,3-dichlorophenol. It has a role as an EC 1.14.13.72 (methylsterol monooxygenase) inhibitor, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of phenols, an aromatic amide, a dichlorobenzene and an anilide fungicide.
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 (2R,3R)-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 (2S,3S)-trans-delta-viniferin.
The molecule C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)N)O is a tripeptide composed of L-threonine, L-alanine, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-serine.
The molecule CC1(C=CC2=C(O1)C=CC3=C2N[C@@]4([C@]3(C[C@@H]5N4C(=O)[C@@H]6CCCN6C5=O)O)C(C)(C)C=C)C is an organic heterohexacyclic compound isolated from a mussel-derived Aspergillus species that is 3,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[2,3-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione which is substituted by two methyl groups at position 3, a hydroxy group at the 6b position, and a 2-methylbut-3-en-2-yl group at the 14a position (the 6bR, 7aS, 12aS, 14aS stereoisomer). It has a role as a mycotoxin. It is a dipeptide, an organic heterohexacyclic compound, a notoamide and an aminal.
The molecule C1=C(C2=CC=CC=C2)CCN(CCCCC=3C=4C(=CC=C(C4)O)NC3)C1 C1=C(C2=CC=CC=C2)CCN(CCCCC=3C=4C(=CC=C(C4)O)NC3)C1 is roxindole. It has the role of alpha-adrenergic antagonist . It has the role of serotonergic drug . It is also related to or classified as indoles .
The molecule COc1cccc2c(OC)c3ccoc3nc12 COc1cccc2c(OC)c3ccoc3nc12 is gamma-Fagarine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .
The molecule CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)[O-])Cl)N=NC3=CC=C(C=C3)S(=O)(=O)[O-] is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is a conjugate base of a lissamine fast yellow (acid form).
The molecule C[C@]1([C@H]2CC[C@@H](C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CN=CC=C4)C)O)/C=C/C5=CC(=O)OC5 is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a butenolide, a diterpene alkaloid and a pyridine alkaloid.
The molecule OP(=O)=O is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphonic acid. It is a conjugate acid of a phosphonate(2-).
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 an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
The molecule N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O is A dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of glycine. Its functional parent is glycine . Its functional parent is L-arginine . It is also related to or classified as dipeptide  .
The molecule CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)Nc1ccc(O)cc1 CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)Nc1ccc(O)cc1 is A retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. It has the role of antioxidant . It has the role of antineoplastic agent . Its functional parent is all-trans-retinoic acid . It is also related to or classified as retinoid  . It is also related to or classified as monocarboxylic acid amide  .
The molecule CN(C)CCC[N+]1(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-] CN(C)CCC[N+]1(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-] is 3-(2-chloro-10-oxido-10-phenothiazin-10-iumyl)-N,N-dimethyl-1-propanamine. It is also related to or classified as tertiary amine oxide  . It is also related to or classified as phenothiazines .