mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Oc1ccc(cc1)C(F)(F)F</smiles> is A member of the class of  (trifluoromethyl)benzenes  that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. It has the role of drug metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is p-cresol. Its functional parent is (trifluoromethyl)benzene. It is also related to or classified as phenols . It is also related to or classified as (trifluoromethyl)benzenes.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,9Z)-octadecadienyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>OC(=O)CCCc1ccccc1</smiles> is A monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4.  It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer. Its functional parent is butyric acid. It is a conjugate acid of 4-phenylbutyrate. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>COC(=O)[C@@H](N)CS</smiles> is an L-cysteinyl ester resulting from the formal condensation of the carboxylic acid group of L-cysteine with methanol. It is used (as the hydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough. It has the role of mucolytic. Its functional parent is L-cysteine. Its functional parent is methanol. It is also related to or classified as thiol .  It is also related to or classified as L-cysteinyl ester . It is also related to or classified as primary amino compound.
The molecule <smiles>C(O)[C@@H]([NH3+])CCSC</smiles> is (S)-methioninol(1+). It is also related to or classified as primary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>C([C@H]([C@@H](O)[C@H](CO)O)O)C[C@H]([C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@]5(C[C@@H](CC([C@@]5(CC[C@]4([C@@]3(CC[C@@]12[H])C)C)[H])(C)C)C)C)[H])[H])C)[H])C</smiles> is A hopanoid that consists of bacteriohopane-32,33,34,35-tetrol carrying an additional methyl substituent at the 2beta-position. It has the role of bacterial metabolite. Its functional parent is bacteriohopane-32,33,34,35-tetrol.  It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CC(=O)NCCCC(=O)CC(=O)[O-]</smiles> is a 3-oxo monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 6-acetamido-3-oxohexanoic acid.
The molecule <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C</smiles> is A triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as triterpene .
The molecule <smiles>OC[C@H]([C@H](CC)C)[NH3+]</smiles> is (S)-isoleucinol(1+). It is also related to or classified as primary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.
The molecule <smiles>[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1</smiles> is an N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease  enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. It has the role of HIV protease inhibitor. It has the role of antiviral drug.  It is also related to or classified as sulfonamide . It is also related to or classified as carbamate ester, furofuran.
The molecule <smiles>COCCCC\C(c1ccc(I)cc1)=N/OCCN</smiles> is an oxime O-ether that is the (E)-O-(2-aminoethyl)oxime derived from 4'-iodo-5-methoxyvalerophenone. It is also related to or classified as 5-methoxyvalerophenone O-(2-aminoethyl)oxime.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a (14E)-33-hydroxy-1-[(icosan-2-yl)oxy]-1-oxotritriacont-14-en-33-yl chain.
The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A beta-D-glucosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite. Its functional parent is henicosanoic acid. Its functional parent is sphinga-4E,14Z-dienine. It is also related to or classified as beta-D-glucosylceramide .
The molecule <smiles>CCC(O)CCCCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 10. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-methionine.
The molecule <smiles>CCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is the C16 analogue of sphingosine. It has the role of mouse metabolite.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>CCCC(O)CCCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 9. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>CSCCC(=O)/C(=C/OP(=O)(O)O)/O</smiles> is a hydroxyalkyl phosphate, an oxoalkyl phosphate, an aliphatic sulfide and a methyl sulfide. It is a conjugate acid of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-). It is a tautomer of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.
The molecule <smiles>COCCCC\C(c1ccc(Cl)cc1)=N/OCCN</smiles> is clovoxamine. It has the role of antidepressant. It is also related to or classified as 5-methoxyvalerophenone O-(2-aminoethyl)oxime, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCC(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-hydroxydodecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoyl-CoA(4-).
The molecule <smiles>CCCCCCC(O)CCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 6. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A galactosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite. Its functional parent is henicosanoic acid. Its functional parent is sphinga-4E,14Z-dienine. It is also related to or classified as galactosylceramide .
The molecule <smiles>C1CCC(C1)=C1CCCC1</smiles> is A member of the class of cyclopentanes that is cyclopentane substituted by a cyclopentylidene group at position 1. It is also related to or classified as cyclopentanes, ring assembly.
The molecule <smiles>CC1CN(CC(O1)C)C2CCCCCCCCCCC2</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a cyclododecyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a tertiary amino compound, a macrocycle and a morpholine fungicide.
The molecule <smiles>C(CO)([NH3+])CCC</smiles> is 2-aminopentan-1-ol(1+). It is also related to or classified as primary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O)O)O</smiles> is a dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is an oligosaccharide sulfate and an amino tetrasaccharide. It is a conjugate acid of a 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-).
The molecule <smiles>[C@@]12([C@H](C1)C)N(C([C@@]3([C@@H](SC[C@@H](C(N([C@@]4([C@H](C4)C)C(OC[C@H](C(N[C@H](C(N3C)=O)C)=O)NC(C5=C(C=C6C(=N5)C=CC=C6)O)=O)=O)C)=O)N(C([C@@H](NC([C@@H](COC2=O)NC(C7=C(C=C8C(=N7)C=CC=C8)O)=O)=O)C)=O)C)SCC)[H])=O)C</smiles> is A heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli. It has the role of Escherichia coli metabolite.   It is also related to or classified as dithioacetal . It is also related to or classified as heterodetic cyclic peptide, monohydroxyquinoline.
The molecule <smiles>CC[C@@H](CO)[NH3+]</smiles> is (2S)-2-aminobutan-1-ol(1+). It is also related to or classified as primary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OC(C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of sinapoyltartronic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>COc1cc(OC)c2c(c1)oc(cc2=O)-c1ccccc1</smiles> is A dimethoxyflavone that is the  5,7-dimethyl ether derivative of chrysin. It has the role of plant metabolite. Its functional parent is chrysin. It is also related to or classified as dimethoxyflavone.
The molecule <smiles>C[C@@H]1C(=O)C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose.
The molecule <smiles>CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. Its functional parent is octaethylene glycol. It is also related to or classified as hydroxypolyether .
The molecule <smiles>CC(CCO)[NH3+]</smiles> is 3-aminobutan-1-ol(1+). It is also related to or classified as primary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C#CC4=CC=CC=C4)C</smiles> is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has a role as a retinoic acid receptor antagonist. It is a member of benzoic acids, a stilbenoid, a member of dihydronaphthalenes and an acetylenic compound.
The molecule <smiles>[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is pregn-4-en-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having (9Z)-3-hydroxyoctadecenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.
The molecule <smiles>[O-]C(=O)C(=O)CS</smiles> is the conjugate base of 3-mercaptopyruvic acid. It has the role of human metabolite. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CC(C(C)O)[NH3+]</smiles> is 3-aminobutan-2-ol(1+). It is also related to or classified as secondary alcohol . It is also related to or classified as primary ammonium ion .
The molecule <smiles>C/C/1=C\\CC[C@@]2([C@@H](O2)C[C@H]3[C@H]([C@H](/C(=C/CC1)/C)O)OC(=O)C3=C)CO</smiles> is a cembrane diterpenoid that is an epimer of sinularolide B at C-3. Isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle, a primary alcohol and a secondary alcohol.
The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)C(=O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> is 2-dehydroecdysone. Its functional parent is ecdysone. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 2-oxo steroid.
The molecule <smiles>CC1C2C=C(C3C2(C=C1C)C4(CO4)C(=O)OC3)C(=O)O.C1=CC=C(C=C1)CN</smiles> is AT 116, benzylamine salt. It is also related to or classified as organic molecular entity.
The molecule <smiles>Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1</smiles> is A trihydroxyanthraquinone that is chrysazin with a methyl substituent at C-3. It has been isolated from Aloe vera and exhibits antiviral and anti-inflammatory activity. It has the role of antiviral agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is chrysazin. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O</smiles> is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.
The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CCC(=C5CC4)C(C)C)C)C)C)[H])C)[H])(C)C)C</smiles> is A triterpenoid that consists of hop-17(21)-ene carrying an additional methyl substituent at the 2beta-position. Its functional parent is hop-17(21)-ene. It is also related to or classified as hopanoid .
The molecule <smiles>CC([NH3+])CO</smiles> is A primary ammonium ion resulting from the protonation of the amino group of 2-aminopropan-1-ol; major species at pH 7.3. It is a conjugate acid of 2-aminopropan-1-ol. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)O)C)C)(C)C)C</smiles> is the 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia. It has a role as an animal metabolite.
The molecule <smiles>c1csc(c1)-c1cccs1</smiles> is A thiophene derivative that consists of two thiophene rings connected by a 2,2'-linkage. It is also related to or classified as 2,2'-bithiophenes.
The molecule <smiles>CC(=C)CC/C(=C/CC/C(=C/CC/C(=C\\CO)/C)/CO)/C(=O)O</smiles> is a diterpenoid isolated from the leaves of Smallanthus sonchifolius. It has a role as a plant metabolite. It is a diterpenoid, a dihydroxy monocarboxylic acid, an olefinic compound and a primary allylic alcohol.
The molecule <smiles>CCCC(O)CCCCCCO</smiles> is A diol that is decane substituted by hydroxy groups at position 1 and 7. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as fatty alcohol . It is also related to or classified as aliphatic alcohol . It is also related to or classified as secondary alcohol .
The molecule <smiles>COc1cc([O-])cc2C(=O)c3cc(C)cc(O)c3C(=O)c12</smiles> is the conjugate base of questin arising from selective deprotonation of the 2-hydroxy group. It is also related to or classified as organic anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and a carbohydrate acid derivative.
The molecule <smiles>OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of D-galactopyranuronic acid, obtained by deprotonation of the carboxy group. It has the role of plant metabolite.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@H]1C</smiles> is A macrolide antibiotic with formula C40H76N2O12. It is used for the treatment of of bovine respiratory disease caused by Mannheimia haemolytica, Pasteurella multocida, Histophilus somni and Mycoplasma bovis in beef and non-lactating dairy cattle. The compound is also licensed in Europe for the treatment of footrot in sheep caused by Dichelobacter nodosus and Fusobacterium nodosus. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC1=C(/N=N/C2=NC=CS2)C3=CC=CC=C3C=C1</smiles> is nSC139021 is a highly selective inhibitor for the growth of ERG-positive cancer cells.(MedChemExpress). It is also related to or classified as organic molecular entity.
The molecule <smiles>COc1cc(ccc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC</smiles> is A tetramethoxyflavone that is  the 3,6,7,3'-tetramethyl ether derivative of quercetagetin. It has the role of antiviral agent. It has the role of plant metabolite. Its functional parent is quercetagetin. It is also related to or classified as dihydroxyflavone, tetramethoxyflavone.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)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 myricetin with a beta-L-galactosyl residue attached at position 3. It has a role as a metabolite. It is a beta-L-galactoside, a monosaccharide derivative, a pentahydroxyflavone and a glycosyloxyflavone. It derives from a beta-L-galactose and a myricetin.
The molecule <smiles>CC(C)OC1=C(OC(=O)NCCCCCC(O)=O)C=CC=C1</smiles> is PRNH. It has the role of hapten. It is also related to or classified as carbamate ester, monocarboxylic acid, aromatic ether.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
The molecule <smiles>[NH3+]CCCCNO</smiles> is cation of N-hydroxyputrescine arising from protonation of the terminal amino groups; major microspecies at pH 7.3. Its functional parent is 1,4-butanediammonium. It is a conjugate acid of N-hydroxyputrescine. It is also related to or classified as N-substituted putrescine.
The molecule <smiles>CC(C)C[C@H](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 fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (R)-2-hydroxy-4-methylpentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-4-methylpentanoyl-CoA.
The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite. Its functional parent is docosanoic acid. Its functional parent is sphinga-4E,14Z-dienine. It is also related to or classified as galactosylceramide .
The molecule <smiles>CC(C)OC1=C(OC(=O)NCCC(O)=O)C=CC=C1</smiles> is PRNP. It has the role of hapten. It is also related to or classified as beta-alanine derivative, carbamate ester, monocarboxylic acid, aromatic ether.