mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)([C@@H](N)C)N[C@H](C(=O)O)CCCNC(=N)N</smiles> is Ala-Arg. Its functional parent is L-arginine. Its functional parent is L-alanine. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O</smiles> is a glyopeptide that is vancomycin in which the terminal vancosamine of the disaccharide moiety is replaced by 4-epi-vancosamine. It is a glycopeptide and a disaccharide derivative.
The molecule <smiles>C[NH+]1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21</smiles> is an organic cation that is the conjugate acid of SB 224289, arising from protonation of the tertiary amino function. It is a conjugate acid of SB 224289. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O1C[C@H]([C@@](CO)(C)O)OP1(O)=O</smiles> is 2-C-methyl-D-erythritol 3,4-cyclophosphate. It is a conjugate acid of 2-C-methyl-D-erythritol 3,4-cyclophosphate(1-). It is also related to or classified as tetritol phosphate.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylethanolamine 32:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine. It is an organic molecular entity and a phosphatidylethanolamine 32:2. It is a tautomer of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O=CCCNCCCCN</smiles> is the N-(4-aminobutyl) derivative of 3-aminopropanal. It is also related to or classified as primary aliphatic amine . It is also related to or classified as secondary aliphatic amine . It is also related to or classified as alpha-CH2-containing aldehyde .
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C</smiles> is A hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has the role of vitamin D receptor agonist. It has the role of antineoplastic agent.  It is also related to or classified as organofluorine compound . It is also related to or classified as hydroxycalciol . It is also related to or classified as tetrol, D3 vitamins, deuterated compound.
The molecule <smiles>O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that is (+)-catechin substituted by a beta-D-xylopyranosyl moiety at position 7 via a glycosidic linkage. Its functional parent is (+)-catechin. It is also related to or classified as beta-D-xyloside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C(CNC)(O)C1=CC(OC)=C(C(=C1)OC)O</smiles> is dimetofrine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O</smiles> is the L-enantiomer of dopachrome. It has a role as a mouse metabolite. It is a conjugate acid of a L-dopachromate. It is an enantiomer of a D-dopachrome.
The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2)C4OCCC4</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with tetrahydrofuran-2-carboxylic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide .   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines, oxolanes, tertiary amino compound.
The molecule <smiles>COc1ccc(Cc2nnc(o2)-c2ccc(s2)-c2cccs2)cc1</smiles> is A 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively. It is also related to or classified as 2,2'-bithiophenes, 1,3,4-oxadiazoles.
The molecule <smiles>O1C2C(OC(=O)C=3C(C=4C(C(OC2)=O)=C(O)C(O)=C(O)C4)=CC(O)=C(O)C3O)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C1C7=C(O)C(=C(O)C=C7O)C(=O)C</smiles> is 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#12. It is a conjugate acid of an oscr#12-CoA(4-).
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)CCCC(C([2H])([2H])[2H])(C([2H])([2H])[2H])O)[H])[H])C</smiles> is A hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has the role of vitamin D receptor agonist. It has the role of antineoplastic agent.  It is also related to or classified as organofluorine compound . It is also related to or classified as hydroxycalciol . It is also related to or classified as tetrol, D3 vitamins, deuterated compound.
The molecule <smiles>C(N(C(/C=C/C)=O)CC)(C(N(C)C)=O)CC</smiles> is crotetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CS(=O)CCCCCCCCC(=O)O</smiles> is a monocarboxylic acid that is nonanoic acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a monocarboxylic acid. It derives from a nonanoic acid.
The molecule <smiles>CCCCCCCC(CC(=O)[O-])OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.
The molecule <smiles>O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1</smiles> is A cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has the role of herbicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as cyclopentapyrimidine.
The molecule <smiles>CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@@]1(O)CCN2C=NC=C12</smiles> is A member of the class of pyrroloimidazoles that is 6,7-dihydro-5H-pyrrolo[1,2-c]imidazole substituted by hydroxy and 6-(methylcarbamoyl)naphthalen-2-yl groups at position 7 (the 7S-stereoisomer). It is a non-steroidal 17,20-lyase inhibitor that suppresses androgen synthesis. It was previously in clinical development for the treatment of castration-resistant prostate cancer -- trial now discontinued. It has the role of antineoplastic agent. It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It has the role of sterol biosynthesis inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary alcohol . It is also related to or classified as pyrroloimidazole, naphthalenecarboxamide.
The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A UDP-rhamnose in which the rhamnose component has L-configuration. It is a conjugate acid of UDP-L-rhamnose(2-). It is also related to or classified as UDP-rhamnose .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)N)O)O)O</smiles> is a glycsyl glycoside derivative that is 2-amino-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding beta-D-galactopyranoside. It is an aminoglycoside, a glycosyl glycoside derivative, a primary amino compound and a glycosylgalactose.
The molecule <smiles>OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 6-diphospho-1D-myo-inositol pentakisphosphate(13-). It is also related to or classified as myo-inositol pentakisphosphate.
The molecule <smiles>CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has the role of serotonergic antagonist. It is also related to or classified as benzamides, azaspiro compound, organic heterotetracyclic compound, 1,2,4-oxadiazole.
The molecule <smiles>ClC1=C(Cl)C=C(C=C1)N1CCN(CC(=O)C2=CN=C3N=CC=CN23)CC1</smiles> is A member of the class of imidazopyrimidines that is imidazo[1,2-a]pyrimidine substituted by a [4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl group at position 3. It has the role of antineoplastic agent. It is also related to or classified as dichlorobenzene . It is also related to or classified as imidazopyrimidine, N-arylpiperazine, aromatic ketone.
The molecule <smiles>C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C</smiles> is an epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). It has a role as an antineoplastic agent, a tubulin modulator, a metabolite and a microtubule-stabilising agent. It is an epoxide and an epothilone.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of quillaic acid, resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>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)O)O)NC(=O)C)O)NC(=O)C)O</smiles> is a linear amino trisaccharide consisting of three N-acetyl-beta-D-glucosamine residues linked (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar in which the sugar component is L-iduronic acid. Its functional parent is L-idopyranuronic acid. It is a conjugate acid of UDP-L-iduronate(3-). It is also related to or classified as UDP-sugar . It is also related to or classified as iduronates.
The molecule <smiles>CC(C)C1=CC(=C2C(=C1O)C(=O)CC3[C@@]2(CCC4=C3COC4=O)C)O</smiles> is a tetracyclic diterpenoid with formula C20H22O5, originally isolated from the dried root outer bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of benzenediols, a cyclic ketone, a tetracyclic diterpenoid and a gamma-lactone.
The molecule <smiles>Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21</smiles> is A hydrochloride that is the monohydrochloride salt of SB 224289. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has the role of serotonergic antagonist. It has the role of prodrug. It is also related to or classified as hydrochloride.
The molecule <smiles>Cl.ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O</smiles> is the hydrochloride salt of L-778,123. It is a dual inhibitor of FPTase and GGPTase-I (IC50 of 2nM and 98nm, respectively) and exhibits anti-cancer properties. It has the role of radiosensitizing agent. It has the role of antineoplastic agent. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)CCCC2(C)C</smiles> is a organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of tuberculosinyl diphosphate. It is a conjugate base of a tuberculosinyl diphosphate.
The molecule <smiles>C=1C=CC=C(C1N)OS([O-])(=O)=O</smiles> is A phenylsulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>OC(C[C@@H](CC)O)=O</smiles> is A 3-hydroxypentanoic acid in which the chiral centre at position 3 has R-configuration. It is a conjugate acid of (R)-3-hydroxypentanoate. It is also related to or classified as 3-hydroxypentanoic acid .
The molecule <smiles>OC(=O)C1CCSCC(=N1)C(O)=O</smiles> is A member of the class of thiazepinedicarboxylic acids that is 2,5,6,7-tetrahydro-1,4-thiazepine substituted by carboxy groups at positions 3 and 5. It is also related to or classified as thiazepinedicarboxylic acid.
The molecule <smiles>C(NCN1CCOCC1)(=O)C=2C=NC=CN2</smiles> is morinamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines, morpholines.
The molecule <smiles>CC[C@@H](C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group. It is a conjugate base of a (S)-2-hydroxybutyric acid.
The molecule <smiles>CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O</smiles> is A member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group. It has the role of fibrin modulating drug. It has the role of anticoagulant. It has the role of platelet glycoprotein-IIb/IIIa receptor antagonist.   It is also related to or classified as sulfonamide . It is also related to or classified as piperidines, L-tyrosine derivative.
The molecule <smiles>C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O</smiles> is an organic cation that is the conjugate acid of CGP 78608, arising from  protonation of the secondary amino function. It is a conjugate acid of CGP 78608 hydrochloride. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>S(OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O</smiles> is 1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate). Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha-hydroxy-5beta-androstan-17-one.
The molecule <smiles>C[C@H](O)[C@@H]([NH3+])C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>[H][N+]#[N+][H]</smiles> is diazynediium. It is a conjugate acid of diazynium. It is also related to or classified as nitrogen hydride.
The molecule <smiles>O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-sugar having L-arabinose as the sugar component. It is a conjugate acid of UDP-L-arabinose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a sesquiterpene lactone and a secondary alcohol. It derives from an oxalic acid and a lactucin.
The molecule <smiles>Cl.C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O</smiles> is A hydrochloride that is the monohydrochloride salt of CGP 78608. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has the role of anticonvulsant. It has the role of prodrug. It has the role of NMDA receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]([C@@H](C(=O)O)NC(=O)/C(=N\\OC(C)(C)C(=O)O)/C1=CSC(=N1)N)NS(=O)(=O)O</smiles> is a 1,3-thiazole that is obtained via biohydrolysis of the beta-lactam ring of aztreonam. It has a role as a metabolite and an allergen. It is a member of 1,3-thiazoles, a dicarboxylic acid and a member of sulfamic acids.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3OC(=O)C=CC3=CC(OC)=C2OC)CO</smiles> is 6,7-Dimethoxy-2-oxo-2H-chromen-8-yl Beta-D-glucopyranoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@@H](CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypentanoic acid. Its functional parent is (R)-3-hydroxypentanoic acid. It is a conjugate acid of (R)-3-hydroxypentanoyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as short-chain fatty acyl-CoA.
The molecule <smiles>OC(=O)[C@H]1CCCC[C@]1(O)C1=CC=CC=C1</smiles> is A 2-hydroxy-2-phenylcyclohexanecarboxylic acid that has (1S,2R)-stereoconfiguration. It is also related to or classified as 2-hydroxy-2-phenylcyclohexanecarboxylic acid .
The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO</smiles> is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2R,3S)-dihydrodehydrodiconiferyl alcohol.
The molecule <smiles>OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1</smiles> is A phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. Its functional parent is phenylethanolamine. It is also related to or classified as primary alcohol . It is also related to or classified as ether . 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 secondary amino compound.
The molecule <smiles>COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O</smiles> is a flavonoid phytoalexin that is (S)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an antimycobacterial drug and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a flavonoid phytoalexin, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule <smiles>OC(=O)C\C=C\C=C/CCCCCC</smiles> is A medium-chain polyunsaturated fatty acid that is dodecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a conjugate acid of (3E,5Z)-dodecadienoate.   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, straight-chain fatty acid.
The molecule <smiles>OC(=O)[C@@H]1CCCC[C@@]1(O)C1=CC=CC=C1</smiles> is A 2-hydroxy-2-phenylcyclohexanecarboxylic acid that has (1R,2S)-stereoconfiguration. It is also related to or classified as 2-hydroxy-2-phenylcyclohexanecarboxylic acid .
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=CN=CN=C43)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is replaced by hydrogen It is a 3',5'-cyclic purine nucleotide and a nucleoside 3',5'-cyclic phosphate.
The molecule <smiles>COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> is A rhaponticin in which the double bond adopts a trans-configuration. It possesses a range of pharmacological activities including antitumour, antiinflammatory, antilipemic and neuroprotective activities. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of antilipemic drug. It has the role of angiogenesis inhibitor. It has the role of anti-allergic agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It has the role of plant metabolite. Its functional parent is rhapontigenin. It is also related to or classified as rhaponticin .
The molecule <smiles>OCc1cc(ccc1O)[C@H](O)CNCCCCCCOCCCCc1ccccc1</smiles> is 2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has S configuration. It is also related to or classified as 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol .
The molecule <smiles>O=C=C=C=O</smiles> is carbon suboxide.  It is also related to or classified as allenes . It is also related to or classified as carbon oxide.
The molecule <smiles>OC(=O)CCCCCCCCCCCCC1CCC=C1</smiles> is A monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position. It has the role of plant metabolite. It is also related to or classified as long-chain fatty acid . It is also related to or classified as cyclopentenyl fatty acid, monounsaturated fatty acid.
The molecule <smiles>O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A UDP-sugar having alpha-xylose as the sugar component.  It is an important metabolite in the nucleotide sugar metabolism in animals, plants, fungi, and bacteria. It has the role of fundamental metabolite. It is a conjugate acid of UDP-alpha-D-xylose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.