mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2/C(=C\\OC)/C(=O)OC)C(F)(F)F</smiles> is a member of pyrimidines, an organofluorine acaricide, a methyl ester, an enoate ester and an enol ether. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor.
The molecule <smiles>[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> is the furanose form of gulonolactone having L-configuration. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is L-gulonic acid. It is also related to or classified as gulonolactone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O</smiles> is Argutin H. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C</smiles> is the (+)-enantiomer of pilocarpine. It has a role as an antiglaucoma drug. It is an enantiomer of a (-)-pilocarpine.
The molecule <smiles>CC1=CC=C(O1)/C=C\\2/CCN=C2</smiles> is a member of the class of pyrrolines that is 1-pyrroline carrying a 5-methyl-2-furanyl)methylene at position 3. It has a role as a mouse metabolite and a rat metabolite. It is a member of furans, an olefinic compound and a pyrroline.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> is an amino disaccharide consisting of two molecules of 2-amino-2-deoxy-beta-D-glucopyranose linked by a (1->3) glycosidic bond. It is also related to or classified as amino disaccharide, aminoglycoside.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O</smiles> is Argutin G. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CC(=CCC/C(=C/CC[C@@]1([C@H](CC=C2[C@H]1CC3=C(C=CC(=C3)C(=O)O)OC2)Br)C)/C)C</smiles> is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, an organobromine compound, a cyclic ether, a diterpenoid and a dibenzooxepine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H]([C@H](CCCC(=O)O)O)O</smiles> is a leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene and a dihydroxyicosatetraenoic acid. It derives from an icosa-7,9,11,14-tetraenoic acid.
The molecule <smiles>[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.[H+]</smiles> is an organic cation that is the conjugate acid of N(gamma)-nitro-L-arginine methyl ester. It is a conjugate acid of N(gamma)-nitro-L-arginine methyl ester. It is also related to or classified as organic cation.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@@H](CO2)C)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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 <smiles>C(C(C(=O)O)O)OP(=O)(O)O</smiles> is a monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle. It has a role as a fundamental metabolite and an algal metabolite. It is a tetronic acid derivative and a monophosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-), a 3-phosphoglycerate(2-) and a 3-phosphoglycerate.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O</smiles> is Argutin F. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is the methyl ester of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is a methyl ester, an aromatic ether, an organochlorine compound, an organofluorine compound and a member of pyridines. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 40:6 in which the acyl groups at positions 1 and 2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>[H]C(=O)N(CC1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN1C(=O)C=CC1=O</smiles> is A member of the class of  maleimides that is the N-ethyl derivative of maleimide. It has the role of anticoronaviral agent. It has the role of EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor. It has the role of EC 2.7.1.1 (hexokinase) inhibitor. It has the role of EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor. Its functional parent is maleimide. It is also related to or classified as maleimides.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13C[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is Argutin E. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O</smiles> is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O</smiles> is a monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol and an organic heterohexacyclic compound.
The molecule <smiles>OC(=O)[C@]1(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A cinnamate ester obtained by the formal condensation of hydroxy groups at positions 1, 3, 4 and 5 of (-)-quinic acid with the carboxy group of four molecules of trans-caffeic acid respectively. It has the role of plant metabolite. Its functional parent is trans-caffeic acid. Its functional parent is (-)-quinic acid. It is also related to or classified as cinnamate ester.
The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is Argutin D. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CSC[C@@H]1[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]([C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)O)O)O)O)O)CO)O)O)O)CO)O)O)CO)O)O</smiles> is a heptasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, two mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N</smiles> is a tripeptide composed of L-lysine, L-serine and L-tryptophan joined in sequence by peptide linkages. It derives from a L-lysine, a L-serine and a L-tryptophan.
The molecule <smiles>NC(=O)NC1=C(SC(=C1)C1=CC(F)=CC=C1)C(=O)N[C@H]1CCCNC1</smiles> is A member of the class of thiophenes that is thiophene substituted by N-[(3S)-piperidin-3-yl]aminocarbonyl, carbamoylamino, and 3-fluorophenyl groups at positions 2, 3 and 5, respectively. It is a potent ATP-competitive checkpoint kinase inhibitor (IC50 = 5 nM for Chk1). It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide .     It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, thiophenes, ureas, aromatic amide.
The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@@H]1C)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CN2CCC1C(C2)O</smiles> is quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group. It is a member of quinuclidines, a tertiary amine and a secondary alcohol.
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](O)[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is Argutin C. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>C1=CC(=CC=C1CP(=O)(NC2=CC=C(C=C2)[N+](=O)[O-])O)NC(=O)CCCC(=O)O</smiles> is a dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-aminobenzyl)-N-(4-nitrophenyl)phosphonamidic acid with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is an organic phosphoramidate, a C-nitro compound and a dicarboxylic acid monoamide. It derives from a 4-nitroaniline and a glutaric acid.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-galactopyranosyl residue and a 2-acetamido-2-deoxy-beta-D-galactopyranosyl residue joined by a (1->4) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])CNC(=O)N</smiles> is zwitterionic form of L-citrulline having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Daphnia magna metabolite. It is a tautomer of a L-citrulline.
The molecule <smiles>B(OCCN)(C1=CC=CC=C1)C2=CC=CC=C2</smiles> is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has the role of IP3 receptor antagonist. It has the role of calcium channel blocker. It has the role of potassium channel opener. It is also related to or classified as organoboron compound, primary amino compound.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C)CO</smiles> is (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](C[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(=O)\C=C/C=C/CCCCC)OC(C)=O</smiles> is Argutin B. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol.
The molecule <smiles>C[C@H](CCCC(C)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</smiles> is a cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid. It has a role as a human metabolite. It is a cholesteryl ester and an acetate ester.
The molecule <smiles>Cl.CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is A hydrochloride obtained by reaction of (S)-fluoxetine with one equivalent of hydrochloric acid. It has the role of antidepressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>NC1=C(NC(=O)\C=C\C2=CN(C\C=C\C3=CC=CC=C3)N=C2)C=CC(F)=C1</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by (1E)-1-phenylprop-1-en-3-yl and (1E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-en-1-yl groups at positions 1 and 4, respectively. It is a histone deacetylase 3 inhibitor. It has the role of antidepressant. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent.   It is also related to or classified as enamide .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyrazoles, substituted aniline, aromatic amide.
The molecule <smiles>CCCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has the role of antinematodal drug. It has the role of antifungal agent. It has the role of fragrance. It has the role of epitope. It has the role of plant metabolite. Its functional parent is methanol. Its functional parent is nonanoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is Argutin A. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is betulinic acid carrying an additional alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a betulinic acid. It derives from a hydride of a lupane.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1</smiles> is an oxaspiro compound and steroid alkaloid sapogenin with formula C27H43NO2 found in the Solanum (nightshade) family. It is used as a precursor in the synthesis of complex steroidal compounds such as contraceptive pills. It has a role as a plant metabolite, a teratogenic agent, a diuretic, an antifungal agent, a cardiotonic drug, an immunomodulator, an antipyretic, an apoptosis inducer, an antioxidant, an antiinfective agent, an anticonvulsant, a central nervous system depressant and an antispermatogenic agent. It is an azaspiro compound, an oxaspiro compound, an alkaloid antibiotic, a hemiaminal ether, a sapogenin and a steroid alkaloid. It is a conjugate base of a solasodine(1+).
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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 <smiles>CN(c1ccc(cc1)C(O)=O)c1cccc2nc3c(O)cccc3nc12</smiles> is Izumiphenazine C. It has the role of metabolite. It is also related to or classified as phenazines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a hyaluronic acid.
The molecule <smiles>CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)F</smiles> is a steroid ester that is androst-4-en-17beta-yl propanoate substituted by an oxo group at position 3 and a fluoro group at position 17. It is a steroid ester, a 3-oxo-Delta(4) steroid and a fluorinated steroid. It derives from a testosterone.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC/C=C/C(=O)O</smiles> is a monounsaturated fatty acid that is nonanoic acid which has undergone dehydrogenation to introduce a trans double bond at the 2-3 position. It is a medium-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-non-2-en-1-ol. It is a conjugate acid of an (E)-non-2-enoate.
The molecule <smiles>OC(C(O)(C)C)(C)C</smiles> is A glycol that is ethylene glycol in which all four methylene hydrogens have been replaced by methyl groups. It is also related to or classified as glycol .
The molecule <smiles>[H][C@@]1(CC(=O)c2nc3c(O)cccc3nc2C1)c1c(O)cc(C(O)=O)c2nc3cccc(O)c3nc12</smiles> is Izumiphenazine B. It has the role of metabolite. It is also related to or classified as phenazines.
The molecule <smiles>C(CCCCC(=O)O)CCC/C=C/C=O</smiles> is a monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group. It has a role as a plant hormone. It is a medium-chain fatty acid, a straight-chain fatty acid, a monounsaturated fatty acid and an oxo fatty acid. It derives from a trans-10-dodecenoic acid.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of alpha-D-glucopyranose and 2-acetamido-2-deoxyalpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is N-acetyl-alpha-D-galactosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C[C@@H](CSC(=O)C)C(=O)O</smiles> is a monocarboxylic acid that is isobutyric acid in which a hydrogen of one of the methyl groups has been replaced by an acetylthio group (the R enantiomer). It is an important intermediate for the preparation of various angiotensin-converting enzyme inhibitors such as captopril and alacepril. It is a monocarboxylic acid and a thioacetate ester.
The molecule <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6R)-5,10-methenyltetrahydrofolic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid anion, tetrahydrofolate.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\\[C@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)O[C@](O5)(O4)C1=CC=CC=C1)O)C</smiles> is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon thyrsoideum and has been shown to exhibit acaricidal activity. It has a role as a metabolite and an acaricide. It is a diterpenoid, an epoxide, an ortho ester, a terpene lactone and a benzoate ester.
The molecule <smiles>[H][C@@]12Oc3cc(C(O)=O)c4nc5cccc(O)c5nc4c3[C@]1([H])Cc1nc3cccc(O)c3nc1[C@H]2O</smiles> is Izumiphenazine A, (rel)-. It has the role of metabolite. It is also related to or classified as phenazines.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]</smiles> is a nitrobenzoic acid having the nitro group at the 4-position. It derives from a benzoic acid. It is a conjugate acid of a 4-nitrobenzoate.
The molecule <smiles>OP(O)(O)=O.OP(O)(O)=O.NCCc1c[nH]cn1</smiles> is A phosphate salt that is the diphosphate salt of histamine. It has the role of histamine agonist. It is also related to or classified as phosphate salt.
The molecule <smiles>CCC1=CC=CC(=C1N(COCC)C(=O)CS(=O)(=O)O)C</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide.
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@H]4O)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.
The molecule <smiles>COC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> is 1-acetyl-3-methoxycarbonyl-beta-carboline. It has the role of metabolite. It is also related to or classified as harmala alkaloid.
The molecule <smiles>CC(=CCCC1(C=CC2=C(C=CC(=C2O1)O)[C@@H]3CC(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)C)C</smiles> is a trihydroxyflavanone that consists of (2S)-2,3-dihydro-2'H,4H-2,5'-bichromen-4-one skeleton substituted by hydroxy groups at positions 5, 7 and 8', a methyl group at position 2', a prenyl group at position 6 and a 4-methylpent-3-enyl group at position 2'. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.