mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)/C=C/C2=CC=C(C=C2)O)[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O</smiles> is A quercetin O-glucoside that is quercetin substituted by a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is trans-4-coumaric acid. It is also related to or classified as cinnamate ester, disaccharide derivative, quercetin O-glucoside.
The molecule <smiles>COc1ccc(cc1)C1C(O)Oc2cc(O)ccc2C1=O</smiles> is A hydroxyisoflavanone that is isoflavanone bearing  hydroxy groups at the 2 and 7  positions, and a methoxy group at the 4' position. It is also related to or classified as lactol . It is also related to or classified as hydroxyisoflavanone, methoxyisoflavanone.
The molecule <smiles>CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> is 5-(1-methoxybutan-2-yl)isolongifol-5-ene. It has the role of fragrance. It is also related to or classified as isolongifolane sesquiterpenoid.
The molecule <smiles>CCC(C)(CCCC(C)C=O)OC</smiles> is 6-methoxy-2,6-dimethyloctanal. It has the role of fragrance. It is also related to or classified as aldehyde . It is also related to or classified as monoterpenoid.
The molecule <smiles>CC(C)(C=C)C1=C2C(=C(C=C1O)OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O</smiles> is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a 2-methylbut-3-en-2yl group at position 8 and a 2,4-dihydroxyphenyl group at position 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of coumarins, a member of resorcinols and an aromatic ether. It derives from a coumarin.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)/C=C/C=2C=CC(=C(C2)O)O)[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O</smiles> is A quercetin O-glycoside that is quercetin substituted by a alpha-6'''-caffeoylglucosyl-beta-1,2-rhamnosyl residue at position 3 via glycosidic linkage. Isolated from  Sedum sarmentosum, it exhibits inhibitory activity against angiotensin-converting enzyme. It has the role of metabolite. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. Its functional parent is trans-caffeic acid. It is also related to or classified as cinnamate ester, disaccharide derivative, quercetin O-glycoside.
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2</smiles> is A molybdopterin dinucleotide resulting from the formal condensation of the phosphate groups of molybdopterin and adenosine 5'-monophosphate to give a diphosphate linkage. It is a conjugate acid of molybdopterin adenine dinucleotide(3-). It is also related to or classified as molybdopterin dinucleotide.
The molecule <smiles>CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3</smiles> is 5-(2-hydroxyethyl)isolongifol-4-ene. It is also related to or classified as homoallylic alcohol . It is also related to or classified as isolongifolane sesquiterpenoid.
The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)CC3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C</smiles> is A cholestanoid that is cholest-4-en-3-one which carries a hydroxy group at position 25. It has the role of bacterial metabolite. Its functional parent is cholest-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 25-hydroxy steroid, cholestanoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCC</smiles> is a fatty acid ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of propanol. It has a role as a bacterial metabolite. It derives from a linoleic acid.
The molecule <smiles>CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)C1(CO)CO1</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has the role of antimicrobial agent. It has the role of proteasome inhibitor. It has the role of bacterial metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as ketone . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as dicarboxylic acid diamide.
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2</smiles> is an organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[O-]C(=O)CN(C(C[NH3+])=O)C</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of glycylsarcosine. Major microspecies at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C(=O)([C@@H]([NH3+])CC(C)C)N1[C@H](C(=O)[O-])CCC1</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Pro. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-estradiol 3-glucosiduronic acid. It is a monocarboxylic acid anion, a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17alpha-estradiol 3-glucosiduronic acid.
The molecule <smiles>CC(=CCCC1(C=CC2=C(C(=C(C(=C2O1)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)CC=C(C)C)O)C)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a prenyl group at position 3' and a 6-methyl-6-(4-methylpent-3-en-1-yl)-3,6-dihydro-2H-pyran ring fused across positions 5' and 6' It has a role as a plant metabolite. It is a member of chalcones, a chromenol and a polyphenol.
The molecule <smiles>CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)C1(CO)CO1</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2R)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has the role of antimicrobial agent. It has the role of proteasome inhibitor. It has the role of bacterial metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as ketone . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as dicarboxylic acid diamide.
The molecule <smiles>[O-]C(=O)OON=O</smiles> is A carbon oxoanion that results from the removal of a proton from nitrosoperoxycarbonic acid. It is formed in vivo by nucleophilic reaction of peroxynitrite with carbon dioxide, and is an important reactive species in inflammation processes. It is also related to or classified as carbon oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O</smiles> is A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is alpha-D-glucosamine 1-phosphate. It is a conjugate acid of N-acetyl-alpha-D-glucosamine 1-phosphate(2-). It is also related to or classified as 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate .
The molecule <smiles>C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl</smiles> is a tetrachlorobiphenyl that is biphenyl in which both phenyl groups are substituted by chlorines at positions 3 and 5. It is a tetrachlorobiphenyl and a dichlorobenzene.
The molecule <smiles>C1CNCCC1N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F</smiles> is am member of the class of imidazoles carrying piperidin-4-yl, 4-fluophenyl and 2-aminopyrimidin-4-yl substituents at posiitons 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an angiogenesis inhibitor and an anti-inflammatory agent. It is a member of piperidines, an organofluorine compound, an aminopyrimidine and a member of imidazoles.
The molecule <smiles>OC1CC(O)(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1OC(=O)CCc1ccc(O)c(O)c1)C(O)=O</smiles> is Tungtungmadic acid. It has the role of metabolite. It is also related to or classified as quinic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as 2-hydroxydocosanoyl. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>C[C@H]1[C@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)O)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CN(C(=O)C=C7)C)C</smiles> is a sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits strong cytotoxicity against human epidermoid carcinoma of the nasopharynx (KB), ileocecal adenocarcinoma (HCT-8), melanoma (RPMI-7951) and medulloblastoma (TE-671) tumor cells, and against murine leukemia (P-388). It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a member of methylpyridines, a pyridine alkaloid, a pyridone and a sesquiterpene alkaloid. It derives from an evonine.
The molecule <smiles>[H][C@@]12C=C(C)[C@]3([H])\C=C\C=C\[C@H](C)[C@@H](O)\C(=C\CCC[C@@H](C)OC(=O)[C@]3(C)[C@@]1([H])CC[C@H](C)[C@H]2O)C(O)=O</smiles> is A 16-membered macrolide which exhibits strong and specific antimicrobial activities against rapid-growing Mycobacteria including drug-resistant strains. It is isolated from the culture broth of Nocardia sp.MK703-102F1. It has the role of metabolite. It has the role of antitubercular agent. It has the role of antimicrobial agent. It is also related to or classified as macrolide .  It is also related to or classified as secondary alcohol . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(t20:0/2,3-OH-24:0). It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide .
The molecule <smiles>[H]C(=O)N(C)C</smiles> is A member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. It has the role of geroprotector. It has the role of polar aprotic solvent. It has the role of hepatotoxic agent. Its functional parent is formamide. It is also related to or classified as volatile organic compound, formamides.
The molecule <smiles>CCCCCCCCCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]</smiles> is an organic bromide salt that containing equal numbers of dodecyl(triphenyl)phosphonium cations and bromide anions. It contains a dodecyl(triphenyl)phosphonium.
The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@@H](C\C=C(\C)C(C)=C)C(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1(C)C</smiles> is A  triterpenoid saponin that is (23Z)-24-methyllanosta-8,23,25-trien-21-oic acid substituted by an acetyloxy group at position 3 and a beta-D-xylopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the fruit bodied of Ganoderma tsugae and exhibits cytotoxic activity against several different cancer cell lines. It has the role of antineoplastic agent. It has the role of fungal metabolite. It is also related to or classified as acetate ester . It is also related to or classified as triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(t20:0/2-OH-24:0). It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide .
The molecule <smiles>CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)OCC=C(C)C)C</smiles> is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 8 and a prenyloxy group at position 7. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity towards KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>CCC(C)CCC1(C(CCC2C1CCCC2(C)C)C)C</smiles> is a diterpene that consists of decalin bearing four methyl substituents at positions 1, 2, 5 and 5 as well as a 3-methylpentyl substituent at position 1. It is a diterpene and a terpenoid fundamental parent.
The molecule <smiles>COC(=O)CC1C(=O)CCC(C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cnccc3C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O</smiles> is A sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has the role of anti-HIV agent. It has the role of plant metabolite. It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as pyridines, sesquiterpene alkaloid, terpene lactone, macrocyclic lactone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide  compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. Its functional parent is Man-beta1-6-Ins-1-P-Cer(t20:0/2-OH-26:0). It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide .
The molecule <smiles>CCCC/C(=C/C(=O)O)/Br</smiles> is a hept-2-enoic acid carrying a bromo- substituent at C-3. It is a monounsaturated fatty acid, a 2-heptenoic acid and a bromo fatty acid. It derives from an (E)-hept-2-enoic acid.
The molecule <smiles>C(CCCCCCCCO)CCCCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is heptadecanoic acid (margaric acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It derives from a heptadecanoic acid.
The molecule <smiles>COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cccnc3[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O</smiles> is A  sesquiterpene alkaloid  with anti-HIV activity isolated from Tripterygium hypoglaucum. It has the role of anti-HIV agent. It has the role of plant metabolite. It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as pyridines, sesquiterpene alkaloid, terpene lactone, macrocyclic lactone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Man-1-6-Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of Ins-1-P-6-Man-1-6-Ins-1-P-Cer(t18:0/26:0)(2-). It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine .
The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O</smiles> is N-[(R)-pantothenoyl]-L-cysteine. It has the role of mouse metabolite. It is a conjugate acid of N-[(R)-pantothenoyl]-L-cysteinate. It is also related to or classified as L-cysteine derivative.
The molecule <smiles>CC(=O)NCCC(O)=O</smiles> is the N-acetyl derivative of beta-alanine. It is a conjugate acid of N-acetyl-beta-alaninate. It is also related to or classified as N-acetyl-amino acid, beta-alanine derivative.
The molecule <smiles>CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2</smiles> is 4,5-(methanoxy-2-methylethano)isolongifol-4-ene. It has the role of fragrance. It is also related to or classified as isolongifolane sesquiterpenoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=CC=C2[N+](=O)[O-])CO)O)O</smiles> is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-beta-D-glucosaminide. It derives from a 2-nitrophenol.
The molecule <smiles>C[C@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)([C@H]1CC3)C(=O)OC2</smiles> is A kaurane diterpenoid that is (5beta,8alpha,13alpha)-18,20-epoxykauran-18-one substituted by a hydroxy group at position 16. Isolated from the roots of Tripterygium wilfordii, it exhibits anti-HIV activity. It has the role of anti-HIV agent. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heteropentacyclic compound, diterpene lactone, kaurane diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(t20:0/24:0). It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide .
The molecule <smiles>CC(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is an N(2)-acetylglutamine that has L-configuration. It has a role as a human metabolite. It is a N-acetyl-L-amino acid, a N(2)-acyl-L-glutamine and a N(2)-acetylglutamine. It is a conjugate acid of a N-acetyl-L-glutaminate. It is an enantiomer of a N(2)-acetyl-D-glutamine.
The molecule <smiles>COc1cc(C)cc2ccc(c(O)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O</smiles> is Dioncophylline B. It has the role of metabolite. It is also related to or classified as isoquinolines, naphthalenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Man-1-6-Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of Ins-1-P-6-Man-1-6-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-). It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide .
The molecule <smiles>C([O-])(=O)C[C@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is (3R)-3-hydroxy-L-glutamate(1-). Its functional parent is L-glutamate(1-). It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C(=O)(CNC(=O)C[NH3+])N1[C@H](C(=O)[O-])CCC1</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Pro. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion .
The molecule <smiles>CC(=C)C1=CC[C@]2([C@H]([C@]1(C)CCC(=O)O)C[C@@]3(C(=C)[C@]2(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C)C</smiles> is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a carbotricyclic compound, a tertiary alcohol, a methyl ester, a beta-diketone, a dicarboxylic acid monoester and a tertiary alpha-hydroxy ketone.
The molecule <smiles>COc1cccc2c(c(C)cc(OC)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O</smiles> is 7-epi-dioncophylline A. It has the role of metabolite. It is also related to or classified as isoquinolines, naphthalenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(d20:0/2-OH-24:0). It is also related to or classified as inositol phosphomannosylinositol-1-phospho-C20-dihydroceramide .
The molecule <smiles>CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetic acid. Its functional parent is coenzyme A. Its functional parent is (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid. It is also related to or classified as acyl-CoA .
The molecule <smiles>C1=C(NC=N1)N</smiles> is an aminoimidazole that is 1H-imidazole substituted by an amino group at position 4. It derives from a hydride of a 1H-imidazole.