mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCCO</smiles> is A member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. Its functional parent is leukotriene B4. It is a conjugate acid of 12-oxo-20-hydroxyleukotriene B4(1-).  It is also related to or classified as primary alcohol . It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>C(CCC(C(=O)O)O)CCC(=O)O</smiles> is a 2-hydroxydicarboxylic acid that is the 2-hydroxy derivative of suberic acid. It has a role as a metabolite. It derives from a suberic acid.
The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCCO</smiles> is A leukotriene anion that is the conjugate base of 12-oxo-20-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion.
The molecule <smiles>C[C@@H]([C@@H](O)C([O-])=O)C(=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 oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of L-erythro-3-methylmalyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a phosphatidylcholine 34:2 and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 42:5 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 42:5 and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It derives from an icosanoic acid.
The molecule <smiles>C1=CC2=C(C=CN2)C(=C1)O</smiles> is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4. It is a member of phenols and a member of hydroxyindoles.
The molecule <smiles>COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\C=C\C([O-])=O</smiles> is dicarboxylate anion of sinapic acid (S)-malate ester. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 3 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3S,9R,10S)-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]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(C(=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 hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyheptadecanoic acid It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 2-hydroxyheptadecanoic acid. It is a conjugate acid of a 2-hydroxyheptadecanoyl-CoA(4-).
The molecule <smiles>CC(C1=CN=C(C=C1)C(F)(F)F)S(=NC#N)(=O)C</smiles> is a member of the class of pyridines that is 5-ethyl-2-trifluoromethylpyridine in which the ethyl group is substituted at position 1 by an N-cyano-S-methylsulfonimidoyl group. The insecticide sulfoxalor is a mixture of the four possible stereoisomers arising from the two tetrahedral stereocentres. It is a member of pyridines, a sulfoximide, a nitrile and an organofluorine compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)[O-]</smiles> is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an indole-3-acetic acid.
The molecule <smiles>C([C@@H](CC([O-])=O)OC(CCCC)=O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> is valeryl-L-carnitine-d9.  It is also related to or classified as O-valeroyl-L-carnitine . It is also related to or classified as deuterated compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC/C=C/C(=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#29. It derives from an oscr#29. It is a conjugate acid of an oscr#29-CoA(4-).
The molecule <smiles>[NH4+].[O-]P(=O)([O-])[O-].[Mg+2]</smiles> is an inorganic phosphate that is the ammonium magnesium salt of phosphoric acid. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and a magnesium salt. It contains a phosphate(3-).
The molecule <smiles>O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2]</smiles> is a hydrate that is the heptahydrate form of cobalt(2+) sulfate. It has a role as a carcinogenic agent and a genotoxin. It contains a cobalt(2+) sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetracosanoyl. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a sphinganine.
The molecule <smiles>CC(C)=CC1C(C(O)=O)C1(C)C</smiles> is A monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3. It has the role of plant metabolite. Its functional parent is cyclopropanecarboxylic acid. It is also related to or classified as monocarboxylic acid, cyclopropanes.
The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)[O-])NC(=O)CCl</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3.
The molecule <smiles>CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C</smiles> is a taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by an acetoxy group at the 5alpha position. It is a taxane diterpenoid and an acetate ester.
The molecule <smiles>C1=CC(=C2C(=C1)C(C3=C(C2=O)N4C(C5=C3C(=CC(=C5)C)O)(OC([C@@]4([C@H](CC)C)[H])=O)[H])=O)O[C@@H]6O[C@H]([C@@H]([C@@H](C6)O)O)C</smiles> is A jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted to the corresponding 2,6-dideoxy-alpha-L-ribo-hexopyranoside, isolated from Streptomyces venezuelae. It exists as a diastereoisomeric mixture consisting of both 3aS and 3aR isomers. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of Aurora kinase inhibitor. It has the role of bacterial metabolite. Its functional parent is jadomycin A. It is also related to or classified as glycoside . It is also related to or classified as organic heteropentacyclic compound, jadomycin.
The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)[C@H]1O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is Epimedoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(OC)C1=C(C=C(/C=C/C)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCCCC</smiles> is Monasnicotinate C. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CCC[NH2+]CCCl</smiles> is an ammonium ion that is acridine half-mustard in which both of the secondary amino groups have been protonated. It is a conjugate acid of an acridine half-mustard.
The molecule <smiles>CCCCCCCC/C=C\\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (7Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (7Z)-3-oxohexadecenoyl-CoA.
The molecule <smiles>C/C=C(/CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)\\C(C)C</smiles> is a tetracyclic triterpenoid that is (24Z)-24-ethylidenelanost-8-ene substituted by a hydroxy group at the 3beta position. It has a role as a fungal metabolite. It is a tetracyclic triterpenoid, a 14alpha-methyl steroid and a 3beta-sterol. It derives from a lanosterol.
The molecule <smiles>C[n+]1ccccc1\C=N\O</smiles> is A pyridinium ion that is 1-methylpyridinium substituted by a (hydroxyimino)methyl group at position 2. It has the role of antidote to sarin poisoning. It has the role of cholinergic drug. It has the role of cholinesterase reactivator. It has the role of antidote to organophosphate poisoning. It is also related to or classified as pyridinium ion.
The molecule <smiles>CCCCCC(/C=C/C(=O)O)O</smiles> is a medium-chain fatty acid that is non-2-enoic acid substituted at position 4 by a hydroxy group. It is an olefinic fatty acid, a hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid.
The molecule <smiles>[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12</smiles> is A cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. It has the role of alpha-adrenergic antagonist. It has the role of antimalarial. It has the role of anti-arrhythmia drug. It has the role of sodium channel blocker. It has the role of muscarinic antagonist. It has the role of P450 inhibitor. It has the role of potassium channel blocker. It has the role of EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It has the role of EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor. It has the role of drug allergen. It is also related to or classified as cinchona alkaloid.
The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31</smiles> is a dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. It has a role as an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an antidepressant. It derives from a hydride of a 5H-dibenzo[b,f]azepine.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A(4-) obtained by deprotonation of the four phosphate OH groups of the lipid A obtained from E. coli; major species at pH 7.3. It is a conjugate base of a lipid A (E. coli).
The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8R,9R,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(CC(=O)C1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(=O)CC2(C)C)C)\\C)\\C)/C)/C</smiles> is a carotenone that consists of beta,beta-carotene bearing four oxo substituents at positions 2, 2', 4 and 4'. It derives from a hydride of a beta-carotene.
The molecule <smiles>CC(=C)C1CCC2(C(C1)O2)C</smiles> is an epoxide resulting from the formal epoxidation of the cyclic double bond of limonene. It has a role as a plant metabolite. It is a limonene monoterpenoid and an epoxide.
The molecule <smiles>[C@@]123CCC[C@]([C@]1([C@@H]([C@]45[C@]2(CC[C@H](C4)C(C5)=C)[H])C(=O)O)[H])(C(OC3)=O)C</smiles> is A C20-gibberellin that is the lactone form of gibberellin A15. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of bacterial metabolite.  It is also related to or classified as lactone . It is also related to or classified as C20-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that has octanoyl as the 3-acyl group. It is a 1-monooctanoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-octanoyl-sn-glycerol.
The molecule <smiles>CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an optically active form of O-butanoylcarnitine having L-configuration. It has the role of metabolite. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as short-chain fatty acyl-L-carnitine . It is also related to or classified as O-butanoylcarnitine .
The molecule <smiles>CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C</smiles> is a phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-beta-D-manno-octulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-beta-D-manno-octulosonic acid.
The molecule <smiles>CC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O</smiles> is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone.
The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[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]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a chain of three D-mannose residues linked sequentially alpha(1->2) and alpha(1->3), with an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->6) to the mannose residue at the reducing end, this reducing-end residue also being beta-linked to a 5-aminopentyl group.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 4-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F</smiles> is (8R,9R,10S)-9-[4-(1-cyclohexenyl)phenyl]-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid that is octadecanoic (stearic) acid carrying a methyl substituent at position 17. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 17-methyloctadecanoate.
The molecule <smiles>C[C@@H]1CCC=C2[C@]1(C[C@H](CC2)C(=C)C)C</smiles> is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3S,4aS,5R- diastereoisomer). It is a sesquiterpene, a polycyclic olefin and a member of octahydronaphthalenes. It is an enantiomer of a (-)-eremophilene.
The molecule <smiles>C1=C(C=C(C(=C1Br)O)Br)C(=O)N</smiles> is a member of the class of benzamides carrying two bromo substituents at positions 3 and 5 as well as a hydroxy substituent at position 4. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dibromobenzene and a member of phenols.
The molecule <smiles>C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)O)Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O</smiles> is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and chlorine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The disodium salt is the biological stain 'phloxine B'. It has a role as a fluorochrome. It is an organobromine compound, a member of benzoic acids, a tetrachlorobenzene, a member of phenols and a xanthene dye. It derives from a fluorescein. It is a conjugate acid of a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a 17beta-hydroxy steroid. It derives from an estriol. It is a conjugate acid of an estriol 16-O-(beta-D-glucuronide)(1-).
The molecule <smiles>[N-]=[N+]=[N-]</smiles> is a pseudohalide anion. It has a role as a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a hydrogen azide.
The molecule <smiles>CC(=O)C1=C(C=C(C=C1OC)O)OC</smiles> is a monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a monohydroxyacetophenone.
The molecule <smiles>C1C(=C(C(=O)O1)C2=CC=C(C=C2)O)CC3=CC(=C(C=C3)O)O</smiles> is a butenolide that is furan-2(5H)-one substituted by a 3,4-dihydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H](C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by hydroxy groups a positions 3 and 11 and an oxo group at position 7 (the 3beta,11alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 7-oxo steroid and an ergostanoid. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>CO/N=C/C(CO)O</smiles> is an oxime O-ether obtained by formal condensation of glyceraldehyde with O-methylhydroxylamine. It is an oxime O-ether and a glycol. It derives from a glyceraldehyde.
The molecule <smiles>C1=CC=C2C=C3C=C4C=C5C=CC=CC5=CC4=CC3=CC2=C1</smiles> is an acene that consists of five ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of pentacenes.
The molecule <smiles>CSCCCC(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(3-methylthio)propylmalic acid; major species at pH 7.3. It is a conjugate base of a 3-(3-methylthio)propylmalic acid.
The molecule <smiles>CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl</smiles> is an organofluorine compound, an organochlorine compound, a member of quinazolines and a member of furans. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It derives from a monofluorobenzene.
The molecule <smiles>O=S(=O)(CC(C([O-])=O)OP([O-])([O-])=O)[O-]</smiles> is A quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of O-phospho-3-sulfolactic acid; major microspecies at pH 7.3. It is also related to or classified as carboxyalkyl phosphate oxoanion.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 15(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a long-chain fatty acid anion and a HEPE(1-). It is a conjugate base of a 15(R)-HEPE. It is an enantiomer of a 15(S)-HEPE(1-).
The molecule <smiles>CC1=CC(=CC(=C1C)C)O</smiles> is a phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It derives from a hydride of a 1,2,3-trimethylbenzene.
The molecule <smiles>[Fe](=O)O[Zn]O[Fe]=O</smiles> is A mixed metal oxide with formula Fe2O4Zn. It is also related to or classified as mixed metal oxide, iron coordination entity, zinc coordination entity.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of a sequence of inosine, two adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at the 7alpha and 26 positions. It has a role as a human metabolite. It is a 26-hydroxy steroid, a 7alpha-hydroxy steroid, an oxysterol, a triol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)O</smiles> is an amino disaccharide comprised of an N-acetyl-alpha-neuraminyl residue linked (2->3) to N-acetyl-alpha-D-galactosamine It has a role as an epitope.
The molecule <smiles>C1CN(CCC1C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4)C(=O)CO</smiles> is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a primary alcohol.