mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCCCC(=O)[O-])CCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid dianion and a sebacate. It is a conjugate base of a sebacic acid.
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)C(=O)NC4CCCCC4</smiles> is N-[(3R,9S,10R)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-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>CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(O)C(C)C(=O)C[C@H](O)C[C@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@@H](O)CCCN</smiles> is A polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as polyene antibiotic, amino acid, primary amino compound.
The molecule <smiles>CSCCC/C(=N\\O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of any omega-[(methylsulfanyl)alkyl]thiohydroximic acid with beta-D-glucopyranose.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (8S,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(OS(O)(=O)=O)C(C)C(=O)C[C@H](O)C[C@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@@H](O)CCCN</smiles> is A polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as organic sulfate, polyene antibiotic, amino acid, primary amino compound.
The molecule <smiles>CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)C(=O)O)O</smiles> is a member of the class of benzophenones that is benzophenone in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups and at position 4 by a methyl group while the other is substituted at positions 2 and 6 by hydroxy and carboxy groups, respectively. It is a secondary metabolite isolated from the fungal species Graphiopsis chlorocephala, Paecilomyces variotii and Pseudopalawania siamensis. It has a role as a fungal metabolite. It is a member of benzophenones, a member of benzoic acids, a monocarboxylic acid and a member of resorcinols.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3O)C4=CC(O)=C(O)C(O)=C4)CO</smiles> is Hibiscitrin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Myricetin 3-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@]4(C)CC[C@]3(COC4=O)[C@H](O)C[C@]12C</smiles> is A hexacyclic triterpenoid that is a lactone of friedelin. Isolated from Celastrus hindsii, it exhibits anti-HIV and antineoplastic activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-HIV agent. Its functional parent is friedelin. It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic terpene ketone, terpene lactone, hexacyclic triterpenoid.
The molecule <smiles>C1=CC2=C(C3=C(C4=C(C=C3)C=C(C=C4)O)OC2=C5C1=CC(=O)C=C5)C6=C(C=C(C=C6)C(=O)O)C(=O)O</smiles> is a carboxynaphthofluorescein compound having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It derives from a fluorescein.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O</smiles> is A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group. It is a conjugate acid of calcitroate. It is also related to or classified as hydroxycalciol .
The molecule <smiles>CC1(C)Oc2cc(O)c3c(oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3=O)c2C=C1</smiles> is A glycosyloxyflavone that is 5,3',4'-trihydroxyflavone substituted by a beta-D-glucopyranosyloxy group at position 3 and a 2'',2''-dimethylpyrano ring fused across positions 7 and 8. Isolated from the leaves of Salix matsudana, it acts as a cyclooxygenase 2 inhibitor. It has the role of metabolite. It has the role of cyclooxygenase 2 inhibitor. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, monosaccharide derivative, extended flavonoid, pyranochromane.
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\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-).
The molecule <smiles>[H][C@]12NC(=[NH2+])N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=[NH2+])N[C@@]1([H])O2</smiles> is A guanidinium ion that is a conjugate acid of massadine. It is a conjugate acid of massadine. It is also related to or classified as guanidinium ion .
The molecule <smiles>C(CCCCO)CCC[C@@H]1[C@@H](O1)CCCCCCCC(=O)O</smiles> is a 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have S- and R-configuration respectively. It is a conjugate acid of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1</smiles> is tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6S,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is 3alpha-hydroxy epimer of  maslinic acid. Isolated from  Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It is also related to or classified as pentacyclic triterpenoid, dihydroxy monocarboxylic acid.
The molecule <smiles>CC(=C[C@H]1CC[C@@]2([C@@H]1[C@@](CC[C@H]2O)(C)O)C)C</smiles> is a sesquiterpenoid that is perhydroindane which is substituted by a (2-methylprop-1-en-1-yl) group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has a role as a plant metabolite. It is a carbobicyclic compound, a sesquiterpenoid, a diol, a tertiary alcohol, a secondary alcohol and an olefinic compound.
The molecule <smiles>N[C@@H](CCCNC(=N)N[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(O)=O</smiles> is N(omega)-(ADP-D-ribosyl)-L-arginine. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. Its functional parent is ADP-D-ribose. It is a conjugate acid of N(omega)-(ADP-D-ribosyl)-L-arginine(1-). It is also related to or classified as L-arginine derivative.
The molecule <smiles>[H]C([H])(F)F</smiles> is difluoromethane. It has the role of refrigerant. It is also related to or classified as fluoromethanes.
The molecule <smiles>CC[C@H](C)C[C@H](N(C)C)c1nc(C(O)=O)c(o1)-c1c[nH]c2ccccc12</smiles> is an indole alkaloid isolated from the red alga Martensia fragilis and has been shown to inhibit lipid peroxidation. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as monocarboxylic acid, indole alkaloid, 1,3-oxazoles, tertiary amino compound.
The molecule <smiles>CC(C)[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy amino acid that is derived from L-valine. It is a N,N-dihydroxy-alpha-amino acid and a L-valine derivative. It is a conjugate acid of a N,N-dihydroxy-L-valinate.
The molecule <smiles>CC#[N+][S-]</smiles> is acetonitrile sulfide. Its functional parent is acetonitrile. It is also related to or classified as nitrile sulfide.
The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cc(O)cc2OC(O)(Cc3ccc(O)cc3)C(=O)c12</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 4-hydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of   Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has the role of metabolite. It has the role of hypoglycemic agent. It has the role of antilipemic drug. It is also related to or classified as polyphenol, aromatic ether, 1-benzofurans.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</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)-octadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)CO</smiles> is Isorhamnetin-3-Glucoside-4'-Glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)\C=C/C(O)=O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is the maleic acid salt of enalapril. It contains one molecule of maleic acid for each molecule of enalapril. Following oral administration, the ethyl ester group of enalapril is hydrolysed to afford the corresponding carboxylic acid, enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor. Enalapril is thus a prodrug for enalaprilat (which, unlike enalapril, is not absorbed by mouth), and its maleate is used in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of prodrug. It is also related to or classified as maleate salt.
The molecule <smiles>Oc1ccccc1C(=O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)c(Br)c1C(=O)c1ccccc1O</smiles> is A member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a bromo group at position 3, four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of marine metabolite. It has the role of bacterial metabolite.  It is also related to or classified as phenols . It is also related to or classified as organochlorine compound . It is also related to or classified as organobromine compound . It is also related to or classified as pyrroles, aromatic ketone.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O)N</smiles> is an L-tryptophan derivative that is the ester obtained by formal condensation of the carboxy group of L-tryptophan with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-tryptophan derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> is Kaempferol-3-Glucoside-2''-p-coumaroyl. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Oc1ccccc1C(=O)c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O</smiles> is A member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of marine metabolite. It has the role of bacterial metabolite.  It is also related to or classified as phenols . It is also related to or classified as organochlorine compound . It is also related to or classified as pyrroles, aromatic ketone.
The molecule <smiles>CCOC(C)C(=O)C</smiles> is a methyl ketone that is butan-2-one substituted by an ethoxy group at position 3. It has a role as a metabolite. It is a methyl ketone and an ether.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10R)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@@]1(O[C@@H](C)C2)N=C(C[C@@H]1OC)c1ccc[nH]1</smiles> is A macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. A stereoisomer of marineosin A, it exhibits cytotoxicity against colon tumour cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as ether .    It is also related to or classified as macrocycle . It is also related to or classified as pyrroles, azaspiro compound, oxaspiro compound.
The molecule <smiles>CSC1=C(C(=NS1)SC)C(=O)NC(=O)NNC2=CC(=C(C=C2)F)Cl</smiles> is a dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluorophenyl group. It is an organochlorine compound, an organofluorine compound, a member of 1,2-thiazoles, a dicarboximide and a methyl sulfide. It derives from a semicarbazide.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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 A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA; Major species at pH 7.3. It is also related to or classified as (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative . It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCC(=O)N[C@@H](CCSC)C(=O)[O-]</smiles> is an N-(fatty acyl)-L-alpha-amino acid anion that is the conjugate base of N-propanoyl-L-methionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-methionine(1-). It is a conjugate base of a N-propanoyl-L-methionine.
The molecule <smiles>COc1cc(CCCc2cc(OC)c(O)cc2OC)ccc1O</smiles> is A dimethoxybenzene that is 2,5-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as polyphenol, dimethoxybenzene.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glcopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-L-fucopyranosyl derivative. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->6)-D-GlcpNAc.
The molecule <smiles>NC(Cc1ccc(O)cc1)C(O)=O</smiles> is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has the role of Daphnia magna metabolite. Its functional parent is propionic acid. It is a conjugate acid of tyrosinate(1-). It is also related to or classified as polar amino acid . It is also related to or classified as alpha-amino acid . It is also related to or classified as aromatic amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-allyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-docosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is a conjugate acid of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O</smiles> is a triterpenoid saponin that is composed of soyasapogenol B having a beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a hepatoprotective agent and a prodrug. It is a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin III(1-).
The molecule <smiles>C[C@H]1O[C@]2(OCc3c(O)cccc3C=C2)[C@@H](C)O[C@]11OCc2c(O)cccc2C=C1</smiles> is Pestalospirane B. It has the role of metabolite. It is also related to or classified as phenols .
The molecule <smiles>OC(=CC=CC(=O)C)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 2-hydroxy-6-oxo-2,4-heptadienoate.   It is also related to or classified as enone . It is also related to or classified as hydroxy monocarboxylic acid, oxo monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O</smiles> is a UDP-N-acetyl-D-mannosaminouronate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-mannosaminouronic acid.
The molecule <smiles>CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15. It has the role of human metabolite. Its functional parent is icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of 15-oxo-ETE(1-). It is also related to or classified as oxoicosatetraenoic acid.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=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 A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain acyl-CoA(4-) .
The molecule <smiles>CC(C)CC(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isovalerylglycine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of a D-galactopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. The configuration of the anomeric centre of each residue is not stated. It is a partially-defined glycan, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-D-glucosamine.
The molecule <smiles>C[C@H]1O[C@]2(OCc3c(O)cccc3C=C2)[C@@H](C)O[C@@]11OCc2c(O)cccc2C=C1</smiles> is Pestalospirane A. It has the role of metabolite. It is also related to or classified as phenols .