mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of xanthosine 5'-triphosphate and ethanol. Its functional parent is XTP. Its functional parent is ethanol. It is also related to or classified as organic triphosphate.
The molecule <smiles>C1CNC1C(=O)O</smiles> is an azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has a role as a plant metabolite and a teratogenic agent. It is an azetidinecarboxylic acid and an amino acid.
The molecule <smiles>CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of vernolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as epoxyoctadecenoate, epoxy fatty acid anion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)C(=O)O</smiles> is an amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen. It derives from a carbamic acid.
The molecule <smiles>O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O</smiles> is A ketoaldonic acid derivative that is the 6-(dihydrogen phosphate) derivative of 3-dehydro-L-gulonic acid. It has the role of Escherichia coli metabolite. Its functional parent is 3-dehydro-L-gulonic acid. It is a conjugate acid of 3-dehydro-L-gulonate 6-phosphate. It is also related to or classified as ketoaldonic acid derivative.
The molecule <smiles>[H][C@@]12C[C@@]3(C\C=C(\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2</smiles> is A dioxo monocarboxylic acid derived from morellin by oxidation of the aldehyde group to the corresponding carboxy group. Isolated from Garcinia morella and Garcinia hanburyi, it exhibits antineoplastic, antibacterial and anti-HIV activity. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of anti-HIV-1 agent. Its functional parent is morellin.  It is also related to or classified as phenols . It is also related to or classified as polycyclic cage, dioxo monocarboxylic acid, cyclic ether, cyclic ketone, organic heterohexacyclic compound.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A nucleoside 5'-diphosphate(3-) arising from deprotonation of all three OH groups of the diphosphate function of of inosine 5'-diphosphate (IDP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as nucleoside 5'-diphosphate(3-) .
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and ethanol. Its functional parent is UTP. Its functional parent is ethanol. It is also related to or classified as organic triphosphate.
The molecule <smiles>NC(=O)NC(=O)CC(O)=O</smiles> is the ureido derivative of malonic acid. Its functional parent is malonic acid. It is a conjugate acid of 3-oxo-3-ureidopropanoate. It is also related to or classified as 3-oxo monocarboxylic acid.
The molecule <smiles>C([C@H]([C@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of D-arabinitol 1-phosphate. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a D-arabinitol 1-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)O</smiles> is an octadecanoid that is 9,10-epoxy-(12Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. Its functional parent is linoleic acid. It is a conjugate acid of 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as octadecanoid, epoxy fatty acid.
The molecule <smiles>CCCCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxyhexadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O</smiles> is a cyclic ketone isolated from the bark of Morella species and has been shown to exhibit cytotoxic activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a diarylheptanoid, an aromatic ether, a member of methoxybenzenes, a member of phenols and a cyclic ketone.
The molecule <smiles>CC(C)=CCOc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3' and a prenyloxy group at position 4'. Isolated from Monotes engleri, it exhibits antifungal activity. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is (2S)-flavanone. It is also related to or classified as trihydroxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is an organic diphosphate formed by condensation between the beta-phospho group of thymidine diphosphate and ethanol. Its functional parent is ethanol. Its functional parent is dTDP. It is also related to or classified as organic diphosphate.
The molecule <smiles>C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)O</smiles> is a heterocyclyl sulfate. It derives from a Renilla luciferin. It is a conjugate acid of a Renilla luciferyl sulfate(1-).
The molecule <smiles>CCCCC\C=C/CC1OC1CCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of 9(10)-EpOME, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as epoxyoctadecenoate.
The molecule <smiles>CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2CCCCC2</smiles> is a C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a sulfonamide, an aromatic ether and a C-nitro compound. It derives from a 4-nitroaniline.
The molecule <smiles>OC(Cc1ccc(O)c(O)c1)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>COC1=C(C=CC(=C1)SC)C(=O)N2CCCCCC2</smiles> is 1-azepanyl-[2-methoxy-4-(methylthio)phenyl]methanone. It is also related to or classified as thiol . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@]12[C@@H](O)C[C@H](C)[C@H](O)[C@@]1(C)Oc1cc(OC)cc(O)c1C2=O</smiles> is A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8, methyl groups at positions 3 and 4a and a methoxy group at position 6 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, 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 phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether.
The molecule <smiles>O.O.C/C=N/C(C(=O)[O-])C(C)O.[Fe+2].C/C=N/C(C(=O)[O-])C(C)O</smiles> is Ferrotrenine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol. Its functional parent is ethanol. Its functional parent is dUTP. It is also related to or classified as organic triphosphate.
The molecule <smiles>[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has the role of metabolite. Its functional parent is dehydroepiandrosterone. Its functional parent is beta-D-glucuronic acid. It is a conjugate acid of dehydroepiandrosterone 3-O-(beta-D-glucuronide)(1-). It is also related to or classified as steroid glucosiduronic acid.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Olea europaea. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a beta-D-glucoside and a trihydroxyflavone. It derives from a luteolin.
The molecule <smiles>C1(CCCCCCCC(=O)O)C(CCCCCCC(O)C)O1</smiles> is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 17. Its functional parent is 9,10-epoxyoctadecanoic acid. It is a conjugate acid of 9,10-epoxy-17-hydroxyoctadecanoate. It is also related to or classified as hydroxyoctadecanoic acid, epoxy fatty acid, (omega-1)-hydroxy fatty acid.
The molecule <smiles>CC(=O)N[C@@H](CCP(=O)(C)[O-])C(=O)[O-]</smiles> is an N-acetylphosphinatothricinate(2-) obtained by deprotonation of carboxylic acid and phosphinate functions of N-acetyl-L-phosphinothricin; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-phosphinothricin.
The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12[C@@H](O)C[C@H](C)[C@H](O)[C@@]1(C)Oc1cccc(O)c1C2=O</smiles> is A member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, 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 phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as xanthones.
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]1CC[C@@H](O1)n1cc(C)c(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of 3'-deoxythymidine 5'-triphosphate and ethanol. Its functional parent is ethanol. Its functional parent is ddTTP. It is also related to or classified as organic triphosphate.
The molecule <smiles>[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C(O)=O)[C@]31[H]</smiles> is A  monocarboxylic acid amide  obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the oxatetracyclic   cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against  fatty acid synthase. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It has the role of bacterial metabolite. It is a conjugate acid of platensimycin(1-).  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as dihydroxybenzoic acid, polycyclic cage, cyclic ether, cyclic ketone, aromatic amide.
The molecule <smiles>CC1(CC(=C2C(=NC3=C(N=CN=C3S2)N(C)C)C1)NCCCC(=O)O)C</smiles> is 4-[[4-(dimethylamino)-7,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazin-9-yl]amino]butanoic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[Se]C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent. It is a Se-methylselenocysteine, a non-proteinogenic L-alpha-amino acid and a L-selenocysteine derivative. It is a conjugate base of a Se-methyl-L-selenocysteinium. It is a conjugate acid of a Se-methyl-L-selenocysteinate. It is an enantiomer of a Se-methyl-D-selenocysteine. It is a tautomer of a Se-methyl-L-selenocysteine zwitterion.
The molecule <smiles>[C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCC)O1</smiles> is A 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have S- and R-configuration respectively. It is a conjugate acid of (9S,10R)-epoxyoctadecanoate. It is also related to or classified as cis-9,10-epoxyoctadecanoic acid.
The molecule <smiles>C1COCCN1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5</smiles> is 1-[(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)NC(=O)C)CO)O)O)O</smiles> is a branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown.
The molecule <smiles>O1C(C(O)CC=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3</smiles> is 2-(3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is conjugate base of prostaglandin H2. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion, oxylipin anion.
The molecule <smiles>[H][C@]1(OC(=O)C[C@@H]1C)[C@@]1(C)CC(=O)c2c(O1)ccc(c2O)-c1c(C)cc2O[C@@](C)(CC(=O)c2c1O)[C@]1([H])OC(=O)C[C@H]1O</smiles> is A  chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of P450 inhibitor. 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 chromanone.
The molecule <smiles>CCCCCCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])O</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty amide.
The molecule <smiles>CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. Its functional parent is ethanol. Its functional parent is dTTP. It is also related to or classified as organic triphosphate.
The molecule <smiles>CC1=C[C@@H](OC1=O)O/C=C/2\\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C</smiles> is a strigolactone in which the tricyclic lactone moiety bears a hydroxy substitutuent at the position para to the gem-dimethyl group. It is a strigolactone, a secondary alcohol and an indenofuran.
The molecule <smiles>CC(C)CNO</smiles> is a member of the class of hydroxylamines resulting from the replacement of one of the hydrogens attached to the amino group of 2-methylpropanamine by a hydroxy group. It has a role as a bacterial metabolite. It derives from a hydroxylamine and a 2-methylpropanamine.
The molecule <smiles>CCC(=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</smiles> is tetranion of propionyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as short chain fatty acyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>ClC=1NC(/C(/O)=C/C(=O)C(CC(CC(C=2SCC(N2)(C(=O)O)C)C)C)C)=C(C1Cl)Cl</smiles> is Thiazohalostatin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCC)O1</smiles> is A 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of (9R,10S)-9,10-epoxyoctadecanoate. It is also related to or classified as cis-9,10-epoxyoctadecanoic acid.
The molecule <smiles>C1=CC(=CC=C1CC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)O)CO)O)O)O</smiles> is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(4-hydroxyphenyl)acetyl]oxy residue at position 2. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a member of catechols, a monosaccharide derivative, a phenylethanoid and a carboxylic ester.
The molecule <smiles>[H][C@]1(OC(=O)C[C@@H]1C)[C@@]1(C)CC(=O)c2c(O1)ccc(c2O)-c1c(C)cc(O)c2C(=O)C[C@](C)(Oc12)[C@]1([H])OC(=O)C[C@H]1O</smiles> is A chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of P450 inhibitor. 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 chromanone.
The molecule <smiles>CC(=C)CCO</smiles> is A primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has the role of metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol .
The molecule <smiles>CC1=NC2=C(N1C)C=CC(=C2)NC(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-(1,2-dimethyl-5-benzimidazolyl)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(C(=O)O)N</smiles> is an alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate base of an alaninium. It is a conjugate acid of an alaninate. It is a tautomer of an alanine zwitterion.
The molecule <smiles>CCCCCCCCC1OC1CCCCCCCC([O-])=O</smiles> is an epoxystearate resulting from the deprotonation of the carboxy group of 9,10-epoxyoctadecanoic acid (i.e. conjugate base of 9,10-epoxyoctadecanoic acid); the major species at pH 7.3. Its functional parent is 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). It is also related to or classified as epoxyoctadecanoate .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride with stearoyl and oleoyl as the acyl groups. It derives from an oleic acid and an octadecanoic acid.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A quercetin O-glycoside that consists of quercetin attached to a beta-D-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Salvia and Phaseolus vulgaris, it exhibits antioxidant and antidepressant activities. It has the role of antioxidant. It has the role of metabolite. It has the role of antidepressant. It is also related to or classified as beta-D-glucosiduronic acid, quercetin O-glycoside.
The molecule <smiles>CC(=C)CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isopentenyl alcohol. Its functional parent is UTP. Its functional parent is isopentenyl alcohol. It is also related to or classified as organic triphosphate.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C(OC)=C2)C4=CC=C(O)C=C4)CO</smiles> is Puddumin A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)[C@@H]1CCC(=C)C=C1</smiles> is a beta-phellandrene in which the chiral centre has S configuration. It has a role as a plant metabolite. It is an enantiomer of a (-)-beta-phellandrene.
The molecule <smiles>N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O</smiles> is agaritine.  It is also related to or classified as carbohydrazide . It is also related to or classified as benzyl alcohols, non-proteinogenic L-alpha-amino acid, L-glutamic acid derivative.
The molecule <smiles>CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O</smiles> is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of cyclohexanols, a tertiary alcohol, a tertiary amino compound and a monomethoxybenzene.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@@]4([H])C[C@@H](O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is an ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, ent-kaurane diterpenoid, cyclic ketone, tetracyclic diterpenoid.
The molecule <smiles>CC(C)=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol). Its functional parent is UTP. Its functional parent is prenol. It is also related to or classified as organic triphosphate.