mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O</smiles> is N-(2,3-dihydroxybenzoyl)-L-serine. It has the role of Escherichia coli metabolite. It is a conjugate acid of N-(2,3-dihydroxybenzoyl)-L-serinate. It is also related to or classified as L-serine derivative.
The molecule <smiles>C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F</smiles> is a pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridinecarboxamide, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of monofluorobenzenes.
The molecule <smiles>CC(=C)CC(NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O)C(=O)C1(CO)CO1</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-(6-hydroxy-6-methylheptanoyl)-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has the role of antimicrobial agent. It has the role of antineoplastic 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 monocarboxylic acid amide . It is also related to or classified as epoxide .
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A linear amino tetrasaccharide comprising 2-O-demethyl-beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)OS(=O)(=O)O</smiles> is an O-sulfoamino acid and an aryl sulfate. It has a role as a human metabolite. It derives from a 3,3',5-triiodo-L-thyronine.
The molecule <smiles>C[C@@H]1CCC2=C(C1)OC=C2C</smiles> is a menthofuran that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6 (the 6R-enantiomer). It is an enantiomer of a (-)-menthofuran.
The molecule <smiles>CCCC(=O)N[C@@H](CO)C(=O)NC(CC(C)=C)C(=O)C1(CO)CO1</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-butanoyl-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has the role of antimicrobial agent. It has the role of antineoplastic 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 diol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol .
The molecule <smiles>[C@@H](CC(C)C)(NC(=O)C)C(O)=O</smiles> is the N-acetyl derivative of L-leucine. It has the role of metabolite. It is a conjugate acid of N-acetyl-L-leucinate. It is also related to or classified as N-acetyl-L-amino acid, L-leucine derivative.
The molecule <smiles>CC(=O)Nc1ccccc1C([O-])=O</smiles> is an amidobenzoate consisting of anthranilate carrying an N-acetyl group. Its functional parent is anthranilate. It is also related to or classified as amidobenzoate.
The molecule <smiles>C(=O)(N)N.OO</smiles> is a mixture obtained by combining equimolar amounts of hydrogen peroxide and urea. It has a role as an oxidising agent, a reagent and a disinfectant. It contains a hydrogen peroxide and a urea.
The molecule <smiles>NCCCNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1OC1C(O)=O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52D  acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 280 nM, 6 nM, and 49 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has the role of antimicrobial agent. It has the role of cathepsin B inhibitor. It has the role of cathepsin L (EC 3.4.22.15) inhibitor. It has the role of EC 3.4.22.2 (papain) inhibitor. It has the role of fungal metabolite.  It is also related to or classified as epoxide . It is also related to or classified as monocarboxylic acid, dicarboxylic acid monoamide, primary amino compound, secondary amino compound.
The molecule <smiles>CC12CCCC(C)(C)C3C1CCC(=C)C23</smiles> is A bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at positions 2, 6, and 6, and by a methylidene group at position 9. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, bridged compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of hexadecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a hexadecanoyl-AMP.
The molecule <smiles>NCCCCNCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1OC1C(O)=O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52C acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 460 nM, 10 nM, and 88 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has the role of antimicrobial agent. It has the role of cathepsin B inhibitor. It has the role of cathepsin L (EC 3.4.22.15) inhibitor. It has the role of EC 3.4.22.2 (papain) inhibitor. It has the role of fungal metabolite.  It is also related to or classified as epoxide . It is also related to or classified as monocarboxylic acid, dicarboxylic acid monoamide, primary amino compound, secondary amino compound.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide consisting of the linear sequence alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C[C@@H]1[C@H](C[C@@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is dianion of CDP-3,6-dideoxy-D-mannose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-mannose.
The molecule <smiles>NCCCNCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1OC1C(O)=O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52B acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 200 nM, 10 nM, and 7 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has the role of metabolite. It has the role of antimicrobial agent. It has the role of cathepsin B inhibitor. It has the role of cathepsin L (EC 3.4.22.15) inhibitor. It has the role of EC 3.4.22.2 (papain) inhibitor.  It is also related to or classified as epoxide . It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, primary amino compound, secondary amino compound.
The molecule <smiles>CCC(=O)N(C1CCNCC1)c1ccccc1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has the role of opioid analgesic. It has the role of drug metabolite. It is also related to or classified as anilide .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines.
The molecule <smiles>FC1=C(F)C(F)=C(CBr)C(F)=C1F</smiles> is A member of the class benzyl bromides that is benzyl bromide in which the hydrogens at positions 2, 3, 4, 5 and 6 of the phenyl ring are replaced by fluoro groups. It is a versatile derivatization agent in chromatography and mass spectrometry. It is also related to or classified as fluorobenzenes, benzyl bromides.
The molecule <smiles>CC1(C)[C@H]2CC[C@]3(C2)C1C1=C(COCC1)CC3(C)C</smiles> is 4,5-(methanoxyethano)isolongifol-4-ene. It has the role of fragrance. It is also related to or classified as isolongifolane sesquiterpenoid.
The molecule <smiles>CC(C(=O)CO)O</smiles> is a primary alpha-hydroxy ketone that is butan-2-one substituted by a hydroxy group at positions 1 and 3. It is a primary alpha-hydroxy ketone and a secondary alpha-hydroxy ketone. It derives from a butane-1,3-diol and a butan-2-one.
The molecule <smiles>NCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1OC1C(O)=O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52A acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 320 nM, 13 nM, and 44 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has the role of antimicrobial agent. It has the role of cathepsin B inhibitor. It has the role of cathepsin L (EC 3.4.22.15) inhibitor. It has the role of EC 3.4.22.2 (papain) inhibitor. It has the role of fungal metabolite.  It is also related to or classified as epoxide . It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, dicarboxylic acid monoamide, primary amino compound, secondary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 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(t18:0/2,3-OH-26:0). It is a conjugate acid of Ins-1-P-6-Man-1-6-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-). It is also related to or classified as inositol phosphomannosylinositol-1-phospho-N-acylphytosphingosine .
The molecule <smiles>CC1=C(C(=C(C(=C1O)[C@]2(C=CC(=C(C2=O)C(=O)C)O)C)O)C(=O)C)O</smiles> is a cyclic ketone. It derives from a phloroglucinol. It is a conjugate acid of a (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate. It derives from a hydride of a cyclohexa-1,3-diene.
The molecule <smiles>CCCCC(C)CC(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> is A polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E)-4,6-dimethyldec-2-enoyl group. TMC-1D is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide .  It is also related to or classified as tertiary alcohol . It is also related to or classified as enol . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as enamide . It is also related to or classified as polyene antibiotic, cyclic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(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](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of Man-1-6-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-). It is also related to or classified as mannosylinositol phosphophytoceramide .
The molecule <smiles>CC(=C(C(=O)O)O)C</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a 3-methylbut-2-enoic acid. It is a tautomer of a 3-methyl-2-oxobutanoic acid.
The molecule <smiles>CCCCC(C)\C=C(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> is A polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E,E)-4,6-dimethyldeca-2,4-dienoyl group. TMC-1C is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide .  It is also related to or classified as tertiary alcohol . It is also related to or classified as enol . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as enamide . It is also related to or classified as polyene antibiotic, cyclic ketone.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue at the reducing end, which is also carrying a fucosyl residue at the 4-position. It has the role of epitope. It is also related to or classified as alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc .
The molecule <smiles>CC(=O)n1cc(O)c2ccccc12</smiles> is A hydroxyindole that is indoxyl in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is also related to or classified as acetamides, heteroaryl hydroxy compound, N-acylindole, hydroxyindoles.
The molecule <smiles>C[C@H]1CC([C@]23[C@]1(O2)[C@@]45CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]4(CC3)C)C(=O)O5)C(=O)O)C(=C)C)(C)C</smiles> is a triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteroheptacyclic compound, an epoxide, a terpene lactone, a monocarboxylic acid and a triterpenoid.
The molecule <smiles>C([C@H](C(=O)O)O)OP(=O)(O)O</smiles> is the D-enantiomer of 3-phosphoglyceric acid It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glycerate(3-).
The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC</smiles> is methyl tumonoate A. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>C[C@H](C1=CNC2=CC=CC=C21)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an indolyl carboxylate ester obtained by formal condensation of one of the primary hydroxy groups of D-arabinitol with the carboxy group of (2R)-2-(indol-3-yl)propanoic acid. It has a role as a plant metabolite, a fungal metabolite and a plant growth regulator. It is a pentitol derivative and an indolyl carboxylate ester. It derives from a D-arabinitol.
The molecule <smiles>CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O</smiles> is tumonoic acid G. It has the role of metabolite. It is also related to or classified as depsipeptide .
The molecule <smiles>CCNc1nc(NC(C)C)nc(SC)n1</smiles> is A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively. It has the role of herbicide. It has the role of environmental contaminant. It is also related to or classified as diamino-1,3,5-triazine, methylthio-1,3,5-triazine.
The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCC[NH2+]1</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Pro-Ala.
The molecule <smiles>[H][C@@]1(OC(OP(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](O)[C@@H]1O)[C@H](O)CO</smiles> is ADP-D-glycero-D-manno-heptose. It has the role of Escherichia coli metabolite. It is a conjugate acid of ADP-D-glycero-D-manno-heptose(2-). It is also related to or classified as ADP-glycero-D-manno-heptose.
The molecule <smiles>CCCCCCCCC(C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is tumonoic acid F. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>CC[C@H](C)C(=O)CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-1 (X). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
The molecule <smiles>[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@@H](CC)O)O1</smiles> is an epoxy hydroxyeicosapentaenoate anion arising from deprotonation of the carboxylic acid function of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as icosanoid anion.
The molecule <smiles>CCCCC(C)\C=C(/C)[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is tumonoic acid E. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12</smiles> is the L-enantiomer of lupinic acid. It is a conjugate acid of L-lupinate. It is also related to or classified as lupinic acid . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-alanine derivative.
The molecule <smiles>CCCCCCCCCCC\C=C\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 and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as 4-saturated trans-2-enoyl-CoA(4-) .
The molecule <smiles>CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5</smiles> is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is an imidazoquinoline, a nitrile, a member of quinolines, a ring assembly and a member of ureas.
The molecule <smiles>OC(C(CCS(O)(=O)=O)N)=O</smiles> is A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. Its functional parent is homocysteine. It is also related to or classified as amino sulfonic acid, carboxyalkanesulfonic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)O[C@@H](C)C(O)=O</smiles> is tumonoic acid C. It has the role of metabolite. It is also related to or classified as depsipeptide .
The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O</smiles> is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.
The molecule <smiles>COC(=O)C[C@@H]1C2=CC(=C(C=C2OC3=C1C4=C(C[C@H]([C@H](O4)C5=CC(=C(C=C5)O)O)O)C(=C3)O)O)O</smiles> is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12R stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, a polyphenol, an organic heterotetracyclic compound, a methyl ester and a member of catechols.
The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O</smiles> is tumonoic acid B. It has the role of metabolite. It is also related to or classified as depsipeptide .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)NC(=N2)CC3=CC=C(C=C3)O</smiles> is a quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa. It has a role as a Penicillium metabolite. It is a member of quinazolines and a member of phenols.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O</smiles> is tumonoic acid A. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.