mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a sulfoxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has the role of plant metabolite.   It is also related to or classified as sulfuric ester . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2[NH+]1</smiles> is an organic radical cation derived from 5,6,7,8-tetrahydrobiopterin. Its functional parent is 5,6,7,8-tetrahydrobiopterin. It is also related to or classified as organic radical cation.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of anti-HBV agent. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CC(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is also related to or classified as beta-D-glucoside . It is also related to or classified as diester .
The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC</smiles> is ethyl tumonoate A. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-gentiobiosyl crocetin. The major species at pH 7.3. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(=O)OC</smiles> is methyl tumonoate B. It has the role of metabolite. It is also related to or classified as depsipeptide .
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\CC\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F</smiles> is a compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has a role as a serotonergic antagonist, a first generation antipsychotic, a dopaminergic antagonist, an antidyskinesia agent and an antiemetic. It is a hydroxypiperidine, an organofluorine compound, an aromatic ketone, a tertiary alcohol and a member of monochlorobenzenes.
The molecule <smiles>C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of carboxylic acid and phosphate functions of (R)-5-diphosphomevalonic acid. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\CC(=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as epoxide .  It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cyclic terpene ketone, cembrane diterpenoid.
The molecule <smiles>CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is the L-enantiomer of an O-octanoylcarnitine. It has a role as a human metabolite. It is an O-octanoylcarnitine and a saturated fatty acyl-L-carnitine. It is an enantiomer of an O-octanoyl-D-carnitine.
The molecule <smiles>O=C1N([C@H](C(=O)NC1=C)[C@@H](OC)C)C</smiles> is Xestostreptin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)N5CCOCC5)C=C1</smiles> is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine substituted by a 2-[3-(morpholin-4-yl)anilino]pyrimidin-4-yl group at position 3 and an ethoxy group at position 6. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a pyrazolopyridazine and an aromatic ether.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O)O)O</smiles> is a glycosylrhamnose that is 4-deoxy-beta-L-threo-hex-4-enopyranuronose joined by a (1->2)-glycosidic link to alpha-L-rhamnopyranose. It is a hexuronic acid and a glycosylrhamnose. It is a conjugate acid of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-).
The molecule <smiles>C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-octopine in which both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated. It is a conjugate acid of D-octopine(1-). It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O</smiles> is A member of the class of methanopterins resulting from the formal hydrogenation at the 7 and 8 positions of methanopterin. It is a conjugate acid of 7,8-dihydromethanopterin(3-). It is also related to or classified as methanopterins.
The molecule <smiles>CCCC(CC(O)=O)(C)O</smiles> is A 3-hydroxy monocarboxylic acid that is hexanoic acid substituted by a hydroxy group and a methyl group at position 3. It is a metabolite found in human sweat. It has the role of human metabolite. It is a conjugate acid of 3-hydroxy-3-methylhexanoate. It is also related to or classified as volatile organic compound, 3-hydroxy monocarboxylic acid.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H]</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has a role as a platelet aggregation inhibitor and a metabolite. It is a tetrahydroxyflavone, a dimethoxyflavone, a 7-hydroxyflavonol, a member of 3'-methoxyflavones and a 3',5'-dimethoxyflavone. It derives from a myricetin. It is a conjugate acid of a syringetin(1-).
The molecule <smiles>C[NH2+]C</smiles> is an organic cation that is the conjugate acid of dimethylamine; major species at pH 7.3. It is a conjugate acid of dimethylamine. It is also related to or classified as secondary aliphatic ammonium ion . It is also related to or classified as organic cation.
The molecule <smiles>[O-]C(=O)[C@@H]1O[C@H]1C([O-])=O</smiles> is dicarboxylate anion of trans-2,3-epoxysuccinic acid. Its functional parent is succinate(2-). It is also related to or classified as epoxide . It is also related to or classified as C4-dicarboxylate . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl</smiles> is A monocarboxylic acid that is the carboxymethyl ester of diclofenac. A non-steroidal anti-inflammatory drug related to diclofenac, it is used in the management of osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. Its functional parent is diclofenac. It is also related to or classified as dichlorobenzene .  It is also related to or classified as carboxylic ester . It is also related to or classified as monocarboxylic acid, amino acid, secondary amino compound.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](O)\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>C1=C[N+](=CC(=C1[C@H](C(=O)COP(=O)(O)O)O)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is a nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. It is a nicotinamide dinucleotide and a secondary alpha-hydroxy ketone. It derives from a NADP zwitterion.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@]5(C=CC(=O)C([C@@H]5CC[C@]4(O3)C)(C)C)C</smiles> is Arisugacin P. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CSSc1cccc[n+]1[O-]</smiles> is A pyridine alkaloid that is pyridine N-oxide substituted by a methyldisulfanyl group at position 2. Isolated from Allium stipitatum, it exhibits antibacterial activity. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is pyridine N-oxide.  It is also related to or classified as organic disulfide . It is also related to or classified as pyridine alkaloid, pyridine N-oxides.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group is substituted by a 2,3-bis(palmitoyloxy)propyl group. It has the role of Mycoplasma genitalium metabolite. It has the role of Toll-like receptor 2 agonist. Its functional parent is hexadecanoic acid. It is also related to or classified as L-cysteine thioether.
The molecule <smiles>C[N+](C)(C)CCc1cc2OCOc2cc1C(=O)C(=O)c1ccc2OCOc2c1C(O)=O</smiles> is N-Methylnarceimicine. It has the role of metabolite. It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=C(C)C)[C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C)C</smiles> is a triterpenoid that consists of hop-21-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-21(22)-ene.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(C)cc4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that consists of 5-hydroxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as rutinoside . It is also related to or classified as phenols . It is also related to or classified as chromones, disaccharide derivative.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting alpha-D-galactosyl and D-gluconic acid residues joined by a (1->6)-linkage. It is a carbohydrate acid and a disaccharide. It derives from a melibiose.
The molecule <smiles>CCNCC</smiles> is A secondary aliphatic amine where both N-substituents are ethyl. It is also related to or classified as secondary aliphatic amine .
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2</smiles> is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of 1,3-thiazoles.
The molecule <smiles>COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(C)cc(=O)c2c1O</smiles> is A disaccharide derivative that consists of 5,7-dihydroxy-6-methoxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from  Crossosoma bigelovii, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as rutinoside . It is also related to or classified as phenols . It is also related to or classified as chromones, aromatic ether, disaccharide derivative.
The molecule <smiles>CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC</smiles> is a methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor and a prodrug. It is a methoxynaphthalene and a methyl ketone.
The molecule <smiles>C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a conjugate base of a 7alpha-hydroxy-3-oxo-4-cholestenoic acid.
The molecule <smiles>O=C1N2[C@](O)(C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(CC=C(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12COc3cc(OC)c(CC=C(C)C)cc3[C@]1([H])Oc1cc(O)ccc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, a methoxy group at position 3 and a prenyl group at position 2. Isolated from  Erythrina glauca and Erythrina burttii, it exhibits anti-HIV activity. It has the role of anti-HIV agent. It has the role of plant metabolite. Its functional parent is (6aR,11aR)-pterocarpan. It is also related to or classified as pterocarpans . It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@H]1C[C@@]12C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@H]3[C@@H](SC[C@@H](C(=O)N2C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@]4(C[C@@H]4C)N(C3=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O</smiles> is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide, a hydroxyquinoline, a dithioacetal, a peptide antibiotic and a cyclodepsipeptide.
The molecule <smiles>CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC(O)=O</smiles> is (3S)-3-Hydroxyadipyl-CoA. It is a conjugate acid of (3S)-hydroxyadipyl-CoA(5-). It is also related to or classified as polyol.
The molecule <smiles>O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> is dianion of beta-L-arabinose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@]1(CSC(=N1)c1ccccc1O)C(O)=O</smiles> is A 1,3-thiazole that is 4,5-dihydro-1,3-thiazole-4-carboxylic acid substituted by a 2-hydroxyphenyl group at position 2 and a methyl group at position 4 (the 4S stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, 1,3-thiazoles.
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)C(=O)O)O)O</smiles> is a carbohydrate acid derivative that is D-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It derives from a D-mannonic acid.
The molecule <smiles>Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of cyanidin(1+). It is also related to or classified as anthocyanidin betaine . It is also related to or classified as organic anion.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase. It has the role of metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is thymine. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>COc1cc(O)c2c(oc3c(O)c(O)ccc3c2=O)c1C(=C)C(C)C</smiles> is A member of the class of xanthones  that is xanthone substituted by hydroxy groups at positions 1, 5 and 6, a methoxy group at position 3 and a 3-methylbut-1-en-2-yl group at position 4. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is xanthone. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z)-3-hydroxyicosadienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA(4-).
The molecule <smiles>Cn1cnc(N)c2ncnc12</smiles> is A  methyladenine that is adenine substituted with a methyl group at position N-3. It has the role of human metabolite. It has the role of autophagy inhibitor. It is also related to or classified as methyladenine.
The molecule <smiles>[C-]#[N+]C1CCCCC1</smiles> is an isocyanide having a cyclohexyl group attached to nitrogen. It is a conjugate base of a cyclohexyl isocyanide(1+).
The molecule <smiles>COc1ccc2c(oc3c4c(OC(C)C4(C)C)cc(O)c3c2=O)c1O</smiles> is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by hydroxy groups at positions 5 and 10, a methoxy group at position 9 and methyl groups at positions 1, 1 and 2 and an oxo group at position 6. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.
The molecule <smiles>COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O</smiles> is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent. Its functional parent is 12-methyl-5-dehydrohorminone.   It is also related to or classified as acetate ester . It is also related to or classified as enol ether . It is also related to or classified as p-quinones, abietane diterpenoid.
The molecule <smiles>CCCC(=O)OCCC</smiles> is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It derives from a propan-1-ol.
The molecule <smiles>COc1cc([O-])c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2O</smiles> is an abietane diterpenoid that is 5-dehydrohorminone in which the hydroxy group at position 12 is replaced by a methoxy group. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent. Its functional parent is horminone.  It is also related to or classified as secondary alcohol .  It is also related to or classified as enol ether . It is also related to or classified as p-quinones, abietane diterpenoid.