The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-(2-hydroxybehenoyl)-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-) obtained by deprotonation of the sulfo group of N-(2-hydroxytetracosanoyl)-(3-O-sulfo-D-galactosyl)sphingosine; major species at pH 7.3. It is also related to or classified as N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as tricosanoyl. Its functional parent is tricosanoic acid . It is also related to or classified as N-acyl-D-galactosylsphingosine  .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O</smiles> is trianion of UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-L-lysine; major species at pH 7.3. It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-)  .


The molecule <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1O</smiles> <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1O</smiles> is an amino disaccharide consisting of an N-acetyl-alpha-L-fucosaminyl residue linked (1->3) to an N-acetyl-alpha-D-fucosamine residue. It has the role of epitope . It is also related to or classified as amino disaccharide .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-) in which the muramoyl moiety has alpha-configuratijon at its anomeric centre; major species at pH 7.3. It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-)  .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine; major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion , nucleotide-sugar oxoanion .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H](N)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H](N)C(O)=O)C(O)=O</smiles> is A UDP-glycopeptide in which the glycopeptide component consists of N(6)-(N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine, joined to UDP via a glycosyl diphosphate bond. It is a conjugate acid of N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-) . It is also related to or classified as UDP-glycopeptide .


The molecule <smiles>CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1Cl)\n1cncn1</smiles> <smiles>CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1Cl)\n1cncn1</smiles> is A member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 2,4-dichlorophenyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as secondary alcohol  . It is also related to or classified as triazoles , olefinic compound .


The molecule <smiles>CC(CO)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O</smiles> <smiles>CC(CO)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyphytanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is phytanate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion , hydroxy fatty acid anion , methyl-branched fatty acid anion .


The molecule <smiles>CC(CO)CCCC(C)CCCC(C)CCCC(C)CC(O)=O</smiles> <smiles>CC(CO)CCCC(C)CCCC(C)CCCC(C)CC(O)=O</smiles> is A hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of phytanic acid. It has the role of mammalian metabolite . Its functional parent is phytanic acid . It is a conjugate acid of omega-hydroxyphytanate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>CC(CO)CCCCCCCCCCCCCC(O)=O</smiles> <smiles>CC(CO)CCCCCCCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of isoheptadecanoic acid. Its functional parent is isoheptadecanoic acid . It is a conjugate acid of omega-hydroxy-15-methylpalmitate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>CO\C=C(/C(/C)=C\C=C\c1ccc(Cl)c(OC)c1)\C(=O)OC</smiles> <smiles>CO\C=C(/C(/C)=C\C=C\c1ccc(Cl)c(OC)c1)\C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylene)-3-methylhexa-3,5-dienoic acid. It has the role of antifungal agent . It has the role of mitochondrial cytochrome-bc1 complex inhibitor . It has the role of fungal metabolite .  It is also related to or classified as enol ether  .   It is also related to or classified as enoate ester  . It is also related to or classified as monomethoxybenzene , monochlorobenzenes , methoxyacrylate strobilurin antifungal agent .


The molecule <smiles>CC(CO)CCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(CO)CCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of omega-hydroxy-15-methyl-palmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is isoheptadecanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion , methyl-branched fatty acid anion .


The molecule <smiles>Clc1ccc(CCC(Cn2cncn2)(C#N)c2ccccc2)cc1</smiles> <smiles>Clc1ccc(CCC(Cn2cncn2)(C#N)c2ccccc2)cc1</smiles> is A member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is also related to or classified as nitrile  . It is also related to or classified as triazoles , monochlorobenzenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OCCCN</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OCCCN</smiles> is an amino sugar phosphate that is alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-) . It is also related to or classified as amino sugar phosphate .


The molecule <smiles>[Na+].CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN</smiles> <smiles>[Na+].CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN</smiles> is the organic sodium salt of 3-aminopropyl 2-acetamido-2-deoxy-alpha-D-glucose-1-phosphate. It is also related to or classified as organic sodium salt .


The molecule <smiles>CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is an ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate in which both stereocentres have S-configuration. It is also related to or classified as ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate  .


The molecule <smiles>C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O</smiles> is A polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has the role of EC 2.5.1.21 (squalene synthase) inhibitor . It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as tricarboxylic acid , oxabicycloalkane , cyclic ketal .


The molecule <smiles>Fc1ccc2nc(-n3cncn3)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1</smiles> <smiles>Fc1ccc2nc(-n3cncn3)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1</smiles> is A member of the class of quinazolines that is 6-fluoroquinazolin-4-one carrying additional 1,2,4-triazol-1-yl and 2,4-dichlorophenyl substituents at positions 2 and 3 respectively. A fungicide used to control Ascomycetes, Deuteromycetes and Basidiomycetes spp. on cereals, beets and fruit. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as organofluorine compound  . It is also related to or classified as quinazolines , conazole fungicide , triazole fungicide , triazoles .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN</smiles> is the organophosphate oxoanion formed by proton loss from the phospho group of 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCOC(=O)Nc1ccc(SC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>CCOC(=O)Nc1ccc(SC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is an ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate in which both stereocentres have R-configuration. It is also related to or classified as ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate  .


The molecule <smiles>CCC(O)CCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCC(O)CCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 14-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)N1N=Cc2ccccc2B1O</smiles> <smiles>Cc1ccc(cc1)S(=O)(=O)N1N=Cc2ccccc2B1O</smiles> is A organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. It has the role of geroprotector . It is also related to or classified as sulfonamide  . It is also related to or classified as organonitrogen heterocyclic compound , organoboron compound .


The molecule <smiles>CC(O)CCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(O)CCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 15-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>CCC(O)CCCCCCCCCCCCC(O)=O</smiles> <smiles>CCC(O)CCCCCCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 14. It is a conjugate acid of 14-hydroxypalmitate . It is also related to or classified as hydroxypalmitic acid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> is A diterpenoid obtained by formal oxidation of the CH2OH group of (E,E,E)-geranylgeraniol to the corresponding carboxylic acid. Its functional parent is (E,E,E)-geranylgeraniol . It is a conjugate acid of (2E,6E,10E)-geranylgeranate . It is also related to or classified as diterpenoid  . It is also related to or classified as methyl-branched fatty acid , trienoic fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO</smiles> is A diterpenoid obtained by hydroxylation of one of the terminal methyl groups of geranylgeraniol. Its functional parent is (E,E,E)-geranylgeraniol . It is also related to or classified as glycol  . It is also related to or classified as diterpenoid  . It is also related to or classified as polyprenol .


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> is A polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E,14E)-omega-hydroxygeranylgeranic 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 omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .


The molecule <smiles>CNC(=O)ON1C(=O)CCC1=O</smiles> <smiles>CNC(=O)ON1C(=O)CCC1=O</smiles> is A member of the class of pyrrolidinones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a methylcarbamoyl group. It has the role of apoptosis inducer . Its functional parent is succinimide .  It is also related to or classified as dicarboximide  . It is also related to or classified as N-hydroxysuccinimide ester  . It is also related to or classified as carbamate ester , pyrrolidinone .


The molecule <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O)C(C)C</smiles> is A cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has the role of fungal metabolite . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>CCCC[C@@H]1OC(=O)[C@@H]2[C@@H](C)C(=O)O[C@H]12</smiles> <smiles>CCCC[C@@H]1OC(=O)[C@@H]2[C@@H](C)C(=O)O[C@H]12</smiles> is A member of the class of furofurans that is tetrahydrofuro[3,4-b]furan-2,4-dione substituted at positions 3 and 6 by methyl and butyl groups respectively (the 3R,3aR,6S,6aS-stereoisomer). It has the role of fungal metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as furofuran .


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO</smiles> is A  farnesane sesquiterpenoid obtained by hydroxylation of one of the terminal methyl groups of farnesol. It has the role of mammalian metabolite . Its functional parent is (2-trans,6-trans)-farnesol . It is also related to or classified as glycol  . It is also related to or classified as polyprenol , farnesane sesquiterpenoid .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> is A polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E)-geranylgeranic acid; major species at pH 7.3. It is also related to or classified as methyl-branched fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cncnc1</smiles> <smiles>Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cncnc1</smiles> is A member of the class of imidazoquinolines 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 pyrimidin-5-yl group. It is also related to or classified as nitrile  . It is also related to or classified as imidazoquinoline , pyrimidines , ureas .


The molecule <smiles>C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is 7-hydroxyflavanone having a beta-(1->2)-L-rhamnosyl)-beta-D-glucosyl moiety attached to the 7-hydroxy group. Its functional parent is 7-hydroxyflavone . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is A carbamate ester that is the ethyl ester of [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamic acid.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as carbamate ester , aryl sulfide , triazoles , dioxolane , cyclic ketal .


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> is A diterpenoid obtained by hydroxylation of one of the terminal methyl groups of (2E,6E,10E)-geranylgeranic acid. Its functional parent is (2E,6E,10E)-geranylgeranic acid . It is a conjugate acid of (2E,6E,10E,14E)-omega-hydroxygeranylgeranate .  It is also related to or classified as diterpenoid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , methyl-branched fatty acid , trienoic fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCC(C)CC(=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> <smiles>CCCCCCCCCCCCCC(C)CC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylpalmitic acid,. It is a conjugate acid of 3-methylpalmitoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA .


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(C)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C(O)=O)[C@@H](C)[C@@H](C)O1</smiles> <smiles>CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(C)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C(O)=O)[C@@H](C)[C@@H](C)O1</smiles> is A macrolide consisting resulting from the formal lactonisation of the carboxy group of (2E,4E,6R,7S,8S,10E,12E,14S,15R,16S,17R,18S)-18-[(2R,4R,5S,6R)-4-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2-hydroxy-5,6-dimethyltetrahydro-2H-pyran-2-yl]-7,15,17-trihydroxy-14-methoxy-2,4,6,8,10,16-hexamethylnonadeca-2,4,10,12-tetraenoic acid with the hydroxy group at position 15. It is active against SV40 tumour cells, and inhibits the growth of solid tumour-derived cell lines such as DLD-1 human colon cancer cells with increased cells in G1 and S phases. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as macrolide  . It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enoate ester  . It is also related to or classified as oxanes , cyclic hemiketal , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> <smiles>FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> is A member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as ether  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as triazoles .


The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is A terpenyl phosphate obtained by hydroxylation of one of the terminal methyl groups of (2E,6E)-farnesyl diphosphate. Its functional parent is 2-trans,6-trans-farnesyl diphosphate . It is a conjugate acid of (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-) . It is also related to or classified as primary alcohol  . It is also related to or classified as polyprenyl diphosphate , olefinic compound , terpenyl phosphate .


The molecule <smiles>CCCCCCCCCCCCCC(C)CC(=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> <smiles>CCCCCCCCCCCCCC(C)CC(=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 3-methyl fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylpalmitoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-methyl fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(Cl)c(O)c(Cl)c1)c1cc(I)c(O)c(I)c1</smiles> <smiles>COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(Cl)c(O)c(Cl)c1)c1cc(I)c(O)c(I)c1</smiles> is A dipeptide comprising of phenylglycine derived residues linked by peptide bonds.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as dipeptide  . It is also related to or classified as carbamate ester , polyphenol .


The molecule <smiles>CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> <smiles>CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> is A member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. It is also related to or classified as dichlorobenzene  . It is also related to or classified as triazoles .


The molecule <smiles>OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1</smiles> <smiles>OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1</smiles> is A member of the class of triazoles that is 1,2,4-triazole-3-thione substituted at position 2 by a 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is also related to or classified as tertiary alcohol  . It is also related to or classified as triazoles , thiocarbonyl compound , cyclopropanes , monochlorobenzenes .


The molecule <smiles>CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1cncn1</smiles> <smiles>CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1cncn1</smiles> is A 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one that is the (S)-enantiomer of triadimefon. It is also related to or classified as 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one  .


The molecule <smiles>CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1</smiles> <smiles>CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1</smiles> is A member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is also related to or classified as hemiaminal ether  . It is also related to or classified as ketone  . It is also related to or classified as aromatic ether , triazoles , monochlorobenzenes .


The molecule <smiles>CC1(C)CC\C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1</smiles> <smiles>CC1(C)CC\C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1</smiles> is A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclopentanols , triazoles , olefinic compound , monochlorobenzenes .


The molecule <smiles>CC(C)C(C)(NC(=O)C(C)Oc1ccc(Cl)cc1Cl)C#N</smiles> <smiles>CC(C)C(C)(NC(=O)C(C)Oc1ccc(Cl)cc1Cl)C#N</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the amino group of 2-amino-2,3-dimethylbutanenitrile. It is also related to or classified as nitrile  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aromatic ether .


The molecule <smiles>C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1</smiles> <smiles>C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1</smiles> is A member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional hydroxy substituent at position 2.  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as organosilicon compound , triazoles .


The molecule <smiles>C[C@H]1C[C@@H](C)[C@@H]([C@H](C1)C=C)c1c(O)ccn(O)c1=O</smiles> <smiles>C[C@H]1C[C@@H](C)[C@@H]([C@H](C1)C=C)c1c(O)ccn(O)c1=O</smiles> is A member of the class of dihydroxypyridines that is 1,4-dihydroxypyridin-2-one carrying an additional 6-ethenyl-2,4-dimethylcyclohexyl substituent at position 3. Pyridoxatin is a MMP-2 (Gelatinase A) inhibitor with antibiotic and anticancer properties. Also indicated to be a lipid peroxidation and DNA synthesis inhibitor as well as a free radical scavenger. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of radical scavenger . It has the role of DNA synthesis inhibitor . It has the role of fungal metabolite . It has the role of EC 3.4.24.24 (gelatinase A) inhibitor . It is also related to or classified as dihydroxypyridine , pyridone , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate  .


The molecule <smiles>CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl</smiles> <smiles>CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-cyano-3,3-dimethylbutanoic acid with the amino group of 1-(2,4-dichlorophenyl)ethylamine. It is also related to or classified as nitrile  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1</smiles> <smiles>CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1</smiles> is A 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one that is the (R)-enantiomer of triadimefon. It is also related to or classified as 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A polyacyl alpha,alpha-trehalose carrying two palmitoyl (hexadecanoyl) substituents that are located at positions 2 and 3. It has the role of bacterial metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as polyacyl alpha,alpha-trehalose .


The molecule <smiles>Oc1ccc(CCc2cc(O)cc(OS(O)(=O)=O)c2)cc1</smiles> <smiles>Oc1ccc(CCc2cc(O)cc(OS(O)(=O)=O)c2)cc1</smiles> is an organic sulfate that consists of dihydroresveratrol substituted by a sulfate group at position 3. It is a metabolite of dihydroresveratrol. It is also related to or classified as dihydroresveratrol sulfate .


The molecule <smiles>[Al+3].CCOP([O-])=O.CCOP([O-])=O.CCOP([O-])=O</smiles> <smiles>[Al+3].CCOP([O-])=O.CCOP([O-])=O.CCOP([O-])=O</smiles> is an aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has the role of antifungal agrochemical . It is also related to or classified as aluminium salt .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monoacyl alpha,alpha-trehalose in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It has the role of bacterial metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as monoacyl alpha,alpha-trehalose .


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(CCc3ccc(O)cc3)c2)O[C@@H]([C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(CCc3ccc(O)cc3)c2)O[C@@H]([C@H]1O)C(O)=O</smiles> is A  monosaccharide derivative that is the 7-O-glucuronide of dihydroresveratrol . It is also related to or classified as monosaccharide derivative , dihydroresveratrol glucuronide .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A hydroxy seco-steroid which is an intermediate in the production of vitamin D3 in human skin. It has the role of human metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as seco-cholestane , D3 vitamins , hydroxy seco-steroid .


The molecule <smiles>COc1cc(C=C)cc2c1c1cc(OC)c3c(O)ccc(C4O[C@H](C)[C@H](OC(C)=O)[C@@H]([C@H]4O)N(C)C)c3c1oc2=O</smiles> <smiles>COc1cc(C=C)cc2c1c1cc(OC)c3c(O)ccc(C4O[C@H](C)[C@H](OC(C)=O)[C@@H]([C@H]4O)N(C)C)c3c1oc2=O</smiles> is A C-glycosylated naphthoisochromene derivative obtained from Streptomyces ravidus; exhibits antibiotic and anticancer properties. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite .  It is also related to or classified as tertiary amine  . It is also related to or classified as phenols  .  It is also related to or classified as acetate ester  . It is also related to or classified as naphthoisochromene  . It is also related to or classified as C-glycosyl compound , aromatic ether , olefinic compound .


The molecule <smiles>O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1</smiles> <smiles>O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1</smiles> is A homodetic cyclic tetrapeptide constructed from L-phenylalanyl (x2), D-pipecolinyl and L-2-amino-8-oxo-9,10-epoxydecanoyl residues. It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of fungal metabolite . 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 homodetic cyclic peptide .


The molecule <smiles>COc1cc2c(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](Cc6cc(C)c(OC)c(O)c56)[C@H](O)N4[C@@H](COC2=O)c2c4OCOc4c(C)c(OC(C)=O)c32)cc1O</smiles> <smiles>COc1cc2c(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](Cc6cc(C)c(OC)c(O)c56)[C@H](O)N4[C@@H](COC2=O)c2c4OCOc4c(C)c(OC(C)=O)c32)cc1O</smiles> is A tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of angiogenesis modulating agent . It has the role of anti-inflammatory agent . It has the role of marine metabolite . It is also related to or classified as organic sulfide  .  It is also related to or classified as lactone  .      It is also related to or classified as acetate ester  .  It is also related to or classified as hemiaminal  . It is also related to or classified as isoquinoline alkaloid , polyphenol , azaspiro compound , bridged compound , oxaspiro compound , organic heteropolycyclic compound , tertiary amino compound .


The molecule <smiles>Oc1ccc(\C=C\c2cc(O)cc(OS(O)(=O)=O)c2)cc1</smiles> <smiles>Oc1ccc(\C=C\c2cc(O)cc(OS(O)(=O)=O)c2)cc1</smiles> is an organic sulfate that is the 3-O-sulfate derivative of trans-resveratrol. It has the role of xenobiotic metabolite . Its functional parent is trans-resveratrol .  It is also related to or classified as stilbenol  . It is also related to or classified as organic sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of tetradecan-1-ol. It has the role of fungal xenobiotic metabolite . It has the role of bacterial metabolite . Its functional parent is tetradecan-1-ol . It is also related to or classified as wax ester  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of nonan-1-ol. It has the role of bacterial metabolite . Its functional parent is nonan-1-ol . It is also related to or classified as wax ester  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCC(=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> <smiles>CCCCCCCCCCCCC(=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 long-chain fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of tridecanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCC=O</smiles> <smiles>CCCCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as 2,3-saturated fatty aldehyde  .


The molecule <smiles>[Ga+3]</smiles> <smiles>[Ga+3]</smiles> is A monoatomic trication derived from gallium.  It is also related to or classified as monoatomic trication  . It is also related to or classified as gallium cation , gallium molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of decan-1-ol. It has the role of bacterial metabolite . Its functional parent is decan-1-ol . It is also related to or classified as wax ester  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of stearyl alcohol. It has the role of cosmetic . It has the role of coral metabolite . Its functional parent is octadecan-1-ol . It is also related to or classified as wax ester  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC</smiles> is A wax ester resulting from the formal condensation of the carboxy group of heptadecanoic acid with the hydroxy group of palmityl alcohol. Its functional parent is hexadecan-1-ol . Its functional parent is heptadecanoic acid . It is also related to or classified as wax ester  .


The molecule <smiles>[Na+].[Na+].[Na+].[O-][As]([O-])([O-])=O</smiles> <smiles>[Na+].[Na+].[Na+].[O-][As]([O-])([O-])=O</smiles> is an inorganic sodium salt composed from sodium cations and arsenate anions in a 3:1 ratio. It has the role of nephrotoxic agent . It has the role of poison . It has the role of hepatic steatosis inducing agent . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CCCCCCCCCCCCC(=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> <smiles>CCCCCCCCCCCCC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tridecanoic acid. Its functional parent is tridecanoic acid . It is a conjugate acid of tridecanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of icosan-1-ol. Its functional parent is icosan-1-ol . It is also related to or classified as wax ester  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCC</smiles> is A palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has the role of bacterial metabolite . Its functional parent is octan-1-ol . It is also related to or classified as wax ester  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A lipid A derivative that consists of a branched octasaccharide phosphate made up from two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A.  Corresponds to the de-O-acylated lipid A conjugate of the core oligosaccharide of Neisseria meningitidis.  It is also related to or classified as dodecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>OCCOC(=O)CCCCC(O)=O</smiles> <smiles>OCCOC(=O)CCCCC(O)=O</smiles> is A dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of  adipic acid. It has the role of human urinary metabolite . Its functional parent is ethylene glycol . Its functional parent is adipic acid . It is also related to or classified as hydroxy monocarboxylic acid , dicarboxylic acid monoester .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C\CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C\CCCCCCCC</smiles> is A wax ester resulting from the formal condensation of the carboxy group of elaidic acid with the hydroxy group of hexadecan-1-ol. Its functional parent is hexadecan-1-ol . Its functional parent is elaidic acid . It is also related to or classified as wax ester  .


The molecule <smiles>CCCCCCCCOc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)NCCN</smiles> <smiles>CCCCCCCCOc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)NCCN</smiles> is A member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp. It has the role of antiinfective agent . It is also related to or classified as homodetic cyclic peptide , aromatic ether , echinocandin .


The molecule <smiles>C\C(\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>C\C(\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A hydroxyretinoic glucuronide obtained by the glycosylation of the carboxy group of all-trans-4-hydroxyretinoic acid with beta-glucuronic acid. It is also related to or classified as hydroxyretinoic glucuronide .


The molecule <smiles>OC(=O)CC(=O)OCc1ccccc1</smiles> <smiles>OC(=O)CC(=O)OCc1ccccc1</smiles> is A dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol. It has the role of human urinary metabolite . Its functional parent is benzyl alcohol . Its functional parent is malonic acid . It is also related to or classified as dicarboxylic acid monoester , benzyl ester .


The molecule <smiles>CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is A C9-acylcarnitine in which the acyl group specified is 2,6-dimethylheptanoyl. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is also related to or classified as C9-acylcarnitine  . It is also related to or classified as carboxylic ester  . It is also related to or classified as ammonium betaine .


The molecule <smiles>CCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxypalmitoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-carboxyacyl CoA(5-)  .


The molecule <smiles>CC(=O)Nc1cc(C)ccc1OC(C)=O</smiles> <smiles>CC(=O)Nc1cc(C)ccc1OC(C)=O</smiles> is an  acetate ester that is phenyl acetate substituted by an acetylamino group at position 2 and a methyl group at position 4. It has the role of human urinary metabolite . It is also related to or classified as phenyl acetates  . It is also related to or classified as acetamides , toluenes .


The molecule <smiles>CCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. It is a conjugate acid of 2-carboxypalmitoyl-CoA(5-) . It is also related to or classified as 2-carboxyacyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A lipid A derivative that consists of a linear tetrasaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsB mutant of the core oligosaccharide of Neisseria meningitidis.  It is also related to or classified as dodecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A lipid A derivative that consists of a branched pentasaccharide phosphate made up from a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the galE mutant of the core oligosaccharide of Neisseria meningitidis.  It is also related to or classified as dodecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>CCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxymyristic acid. It is a conjugate acid of 2-carboxymyristoyl-CoA(5-) . It is also related to or classified as 2-carboxyacyl-CoA  .


The molecule <smiles>CCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxylauroyl-CoA; major species at pH 7.3. It is also related to or classified as 2-carboxyacyl CoA(5-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-octadecadienoyl-L-carnitine where the acyl group specified is linoleyl. It has the role of human metabolite . It has the role of human urinary metabolite . Its functional parent is linoleic acid . It is also related to or classified as O-octadecadienoyl-L-carnitine  .


The molecule <smiles>CCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxymyristoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-carboxyacyl CoA(5-)  .


The molecule <smiles>COC(=O)\C=C\c1cc(O)ccc1O</smiles> <smiles>COC(=O)\C=C\c1cc(O)ccc1O</smiles> is A cinnamate ester that is the methyl ester of 2,5-dihydroxycinnamic acid. It has the role of geroprotector . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of plant metabolite . It has the role of human urinary metabolite . It is also related to or classified as hydroquinones  . It is also related to or classified as methyl ester  . It is also related to or classified as cinnamate ester .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A lipid A derivative that consists of a linear trisaccharide phosphate comprising an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsA mutant of the core oligosaccharide of Neisseria meningitidis.  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>Oc1ccc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> <smiles>Oc1ccc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 8. It has the role of plant metabolite . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC</smiles> is A wax ester resulting from the formal condensation of lauric acid with palmityl alcohol. Its functional parent is hexadecan-1-ol . It is also related to or classified as wax ester  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A tripeptide composed of L-phenylalanine, L-tyrosine and L-aspartic acid joined by peptide linkages. It has the role of human urinary metabolite . Its functional parent is L-aspartic acid . Its functional parent is L-phenylalanine . Its functional parent is L-tyrosine . It is also related to or classified as tripeptide  .


The molecule <smiles>CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having 3-hydroxyoctanoyl as the acyl substituent. It has the role of human urinary metabolite . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>OC(=O)CCCCCOCC(O)=O</smiles> <smiles>OC(=O)CCCCCOCC(O)=O</smiles> is A dicarboxylic acid that is hexanoic acid substituted by a carboxymethoxy group at position 6. It has the role of human urinary metabolite . It is also related to or classified as ether  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 2-carboxylauric acid. It is a conjugate acid of 2-carboxylauroyl-CoA(5-) . It is also related to or classified as 2-carboxyacyl-CoA  .


The molecule <smiles>CCC1(C(=O)NCNC1=O)c1ccccc1</smiles> <smiles>CCC1(C(=O)NCNC1=O)c1ccccc1</smiles> is A pyrimidone that is dihydropyrimidine-4,6(1H,5H)-dione substituted by an ethyl and a phenyl group at position 5. It is used as an  anticonvulsant for treatment of various types of seizures. It has the role of anticonvulsant . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as pyrimidone .


The molecule <smiles>C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1</smiles> <smiles>C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1</smiles> is A member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has the role of xenobiotic . It has the role of H1-receptor antagonist . It has the role of cholinergic antagonist . It is also related to or classified as aromatic amine , tertiary amino compound , imidazolines .


The molecule <smiles>Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1</smiles> <smiles>Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1</smiles> is an N-alkylpyrrolidine that is acrivastine in which the pyridine ring is lacking the propenoic acid substituent. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders. It has the role of H1-receptor antagonist . It is also related to or classified as pyridines , N-alkylpyrrolidine , olefinic compound .


The molecule <smiles>C=1(C(C(=CC(C1)=O)OC)=O)CCCCC</smiles> <smiles>C=1(C(C(=CC(C1)=O)OC)=O)CCCCC</smiles> is A 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. It has the role of antifeedant . It has the role of metabolite . It has the role of antimicrobial agent . It has the role of allergen . It has the role of hapten . It is also related to or classified as 1,4-benzoquinones  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[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@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A sialodiaosylceramide that is an alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on nitrogen is (15Z)-tetracos-15-enoyl. It is also related to or classified as alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide  . It is also related to or classified as sialodiosylceramide .


The molecule <smiles>O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A D-ribose 5-triphosphate in which the ribose is in the furanose form and has alpha-configuration at the anomeric centre. It is a conjugate acid of alpha-D-ribose 5-triphosphate(4-) . It is also related to or classified as D-ribose 5-triphosphate .


The molecule <smiles>Cc1ccc(cc1)C(=C/C[NH+]1CCCC1)\c1ccccn1</smiles> <smiles>Cc1ccc(cc1)C(=C/C[NH+]1CCCC1)\c1ccccn1</smiles> is an ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3. It has the role of H1-receptor antagonist . It is a conjugate acid of triprolidine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COCC(=O)NCCC(=O)N1CCCC1</smiles> <smiles>COCC(=O)NCCC(=O)N1CCCC1</smiles> is A monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has the role of human urinary metabolite .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyrroles .


The molecule <smiles>CC12CCC(C(CCC(O)=O)C1CCC2=O)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC12CCC(C(CCC(O)=O)C1CCC2=O)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A glucosiduronic acid derivative of 4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid. It is also related to or classified as glucosiduronic acid , dicarboxylic acid .


The molecule <smiles>NCCC[C@@H](N)CC(O)=O</smiles> <smiles>NCCC[C@@H](N)CC(O)=O</smiles> is A diamino acid that is hexanoic acid substituted at positions 3 and 6 by amino groups. Its functional parent is hexanoic acid . It is also related to or classified as beta-amino acid , diamino acid .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A glycotetraosylceramide in which a linear beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->-4)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide unit is linked glycosidically to a (3R,4E)-3-hydroxy-2-(pentacosanoylamino)octadec-4-en-1-yl ceramide group. It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide  . It is also related to or classified as glycotetraosylceramide .


The molecule <smiles>CCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxotridecyl groups respectively. It is also related to or classified as ketone  . It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and undecyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A wax ester obtained by the formal condensation of palmitoleic acid and lauryl (dodecyl) alcohol. Its functional parent is palmitoleic acid . Its functional parent is dodecan-1-ol . It is also related to or classified as wax ester  .


The molecule <smiles>O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from alpha-D-ribose 1-triphosphate; it is the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . Its functional parent is tetradecanoic acid . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaenoyl respectively. It is also related to or classified as 3-sn-phosphatidyl-L-serine  .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a dodecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . Its functional parent is dodecanoic acid . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptadecyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> <smiles>CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> is A 26-oxo steroid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has the role of bacterial metabolite . Its functional parent is cholesterol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as steroid aldehyde , 26-oxo steroid , cholestanoid , oxysterol .


The molecule <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentadecyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1</smiles> <smiles>CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1</smiles> is A cyclodepsipeptide that is (together with pristinamycin IIA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of bacterial metabolite . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxoheptadecyl groups respectively. It is also related to or classified as ketone  . It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC</smiles> <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester obtained from the formal condensation of methanol and palmitoleic acid. Its functional parent is palmitoleic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[NH3+]CCC[C@@H]([NH3+])CC([O-])=O</smiles> <smiles>[NH3+]CCC[C@@H]([NH3+])CC([O-])=O</smiles> is an amino-acid cation that is the conjugate acid of 3,6-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of (3R)-3,6-diaminohexanoic acid . It is also related to or classified as amino-acid cation .


The molecule <smiles>OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[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](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[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](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O</smiles> is A branched hexasaccharide comprised of five alpha-D-mannose residues linked as shown and also to a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (3-deoxy-D-manno-oct-2-ulosonic acid; Kdo) residue at the reducing end, corresponding to the core oligosaccharide of the phytopathogenic bacterium Rhizobacterium radiobacter strain Rv3. It is also related to or classified as hexasaccharide .


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCC(C)CCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of 12-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as fatty acid anion 19:0  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as methyl-branched fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxohenicosyl groups respectively. It is also related to or classified as ketone  . It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and nonadecyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC</smiles> is A phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (6Z,9Z,12Z,15Z,18Z)-docosapentaenoyl respectively. Its functional parent is octadecanoic acid . It is also related to or classified as phosphatidylcholine (18:0/22:5)  . It is also related to or classified as phosphatidylcholine 40:5  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxononadecyl groups respectively. It is also related to or classified as ketone  . It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CCCCCCCCCCCCCCC(C)C([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCC(C)C([O-])=O</smiles> is A 2-methyl fatty acid anion that is the conjugate base of 2-methylhexadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as fatty acid anion 17:0  . It is also related to or classified as 2-methyl fatty acid anion  .


The molecule <smiles>CCCCCCCCC(C)CC(=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> <smiles>CCCCCCCCC(C)CC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylundecanoic acid. Its functional parent is 3-methylundecanoic acid . It is a conjugate acid of 3-methylundecanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCC(C)CCCCCCCCCCC(O)=O</smiles> is A methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 12. Its functional parent is octadecanoic acid . It is a conjugate acid of 12-methyloctadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>CCCCCCCCC(C)CC(O)=O</smiles> <smiles>CCCCCCCCC(C)CC(O)=O</smiles> is A methyl-branched fatty acid that is undecanoic acid bearing a methyl substituent at position 3. Its functional parent is undecanoic acid . It is a conjugate acid of 3-methylundecanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>OC[C@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of cyclitols that is valiolone in which the stererocentres at positions 2 and 5 have been inverted. It has the role of bacterial metabolite . It is also related to or classified as cyclitol  . It is also related to or classified as alicyclic ketone .


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=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> <smiles>CCCCCCC(C)CCCCCCCCCCC(=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 long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyloctadecanoyl-CoA; major species at pH 7.3.  It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>CCCCCCCCCCCCCCC(C)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCC(C)C(O)=O</smiles> is A methyl-branched fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2. Its functional parent is hexadecanoic acid . It is a conjugate acid of 2-methylhexadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a decanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . Its functional parent is decanoic acid . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCCCCCCCCCCC(O)CC([O-])=O</smiles> <smiles>CCCCCCCCCCCC(O)CC([O-])=O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as 3-hydroxy fatty acid anion  .


The molecule <smiles>CCCCCCCCCCCC(O)CC(=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> <smiles>CCCCCCCCCCCC(O)CC(=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 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetradecanoic acid. It has the role of bacterial metabolite . Its functional parent is 3-hydroxytetradecanoic acid . It is a conjugate acid of 3-hydroxytetradecanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>CCCCCCC(O)CCCCCCCCCCC(=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> <smiles>CCCCCCC(O)CCCCCCCCCCC(=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 long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=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> <smiles>CCCCCCC(C)CCCCCCCCCCC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-methyloctadecanoic acid. Its functional parent is 12-methyloctadecanoic acid . It is a conjugate acid of 12-methyloctadecanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](C[C@H]2CNC(=N)N2)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](C[C@H]2CNC(=N)N2)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC</smiles> is A cyclodepsipeptide that is isolated from the previously unculturable bacterial species Eleftheria terrae and is active against gram-positive bacteria. It has the role of antibacterial agent .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  . It is also related to or classified as peptide antibiotic .


The molecule <smiles>CCCCCCCCCCCCCCC(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> <smiles>CCCCCCCCCCCCCCC(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 A long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-methylhexadecanoyl-CoA; major species at pH 7.3.  It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


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)CCCCCCCCCCCCCCO</smiles> <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)CCCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as omega-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


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)CCCCCCCCCCCCCCCO</smiles> <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)CCCCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 16-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as omega-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCC(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> <smiles>CCCCCCCCCCCCCCC(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 A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexadecanoic acid. Its functional parent is 2-methylhexadecanoic acid . It is a conjugate acid of 2-methylhexadecanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA .


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)CCCCCCCCCCCCCCO</smiles> <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)CCCCCCCCCCCCCCO</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 15-hydroxypentadecanoic acid. Its functional parent is 15-hydroxypentadecanoic acid . It is a conjugate acid of 15-hydroxypentadecanoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as omega-hydroxy fatty acyl-CoA .


The molecule <smiles>CC(C)CCCCCCCCCCC(=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> <smiles>CC(C)CCCCCCCCCCC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isomyristic acid. Its functional parent is isomyristic acid . It is a conjugate acid of isomyristoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA .


The molecule <smiles>CCCCCCC(O)CCCCCCCCCCC(=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> <smiles>CCCCCCC(O)CCCCCCCCCCC(=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 hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid. It has the role of plant metabolite . Its functional parent is 12-hydroxyoctadecanoic acid . It is a conjugate acid of 12-hydroxyoctadecanoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as hydroxy fatty acyl-CoA .


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)CCCCCCCC=C</smiles> <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)CCCCCCCC=C</smiles> is an unsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9-decenoyl-CoA; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as unsaturated fatty acyl-CoA(4-) .


The molecule <smiles>CCCCCCCCC(C)CC([O-])=O</smiles> <smiles>CCCCCCCCC(C)CC([O-])=O</smiles> is A 3-methyl fatty acid anion that is the conjugate base of 3-methylundecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as fatty acid anion 12:0  . It is also related to or classified as 3-methyl fatty acid anion  .


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)CCCCCCCC=C</smiles> <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)CCCCCCCC=C</smiles> is A monounsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-decenoic acid. Its functional parent is dec-9-enoic acid . It is a conjugate acid of 9-decenoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is docosane with an unsaturation at position 1. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as alkene  .


The molecule <smiles>CC(C)CCCCCCCCCCC(=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> <smiles>CC(C)CCCCCCCCCCC(=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 long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyltridecanoyl-CoA; major species at pH 7.3.  It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>[O-][N+](=O)CCCCCCCCCC=C</smiles> <smiles>[O-][N+](=O)CCCCCCCCCC=C</smiles> is A nitroalkene that is 1-undecene substituted by a nitro group at position 11.  Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as nitroalkene .


The molecule <smiles>CCCC1CCCCC1CC</smiles> <smiles>CCCC1CCCCC1CC</smiles> is A cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as cycloalkane  .


The molecule <smiles>CCC[C@@H]1O[C@@H]1C</smiles> <smiles>CCC[C@@H]1O[C@@H]1C</smiles> is an  epoxide that is oxirane substituted by a methyl and a propyl group at positions 2 and 3 respectively. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as epoxide  .


The molecule <smiles>COc1ccc(cc1)C(C)(C)O</smiles> <smiles>COc1ccc(cc1)C(C)(C)O</smiles> is A tertiary alcohol that is propan-2-ol substituted by a 4-methoxyphenyl group at position 2. Metabolite observed in cancer metabolism. It has the role of human metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>CC\C(C)=C(/C)C(C)C=O</smiles> <smiles>CC\C(C)=C(/C)C(C)C=O</smiles> is A  hexenal that is (3E)-hex-3-enal substituted by methyl groups at positions 2, 3 and 6. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as hexenal .


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)CCCCCCCCCCCCCCCO</smiles> <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)CCCCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 16-hydroxyhexadecanoic acid. It has the role of plant metabolite . Its functional parent is 16-hydroxyhexadecanoic acid . It is a conjugate acid of 16-hydroxyhexadecanoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as omega-hydroxy fatty acyl-CoA .


The molecule <smiles>CN1C=CCC=C1\C=N\O</smiles> <smiles>CN1C=CCC=C1\C=N\O</smiles> is ProPAM. It is also related to or classified as aldoxime  . It is also related to or classified as dihydropyridine  .


The molecule <smiles>CCCC(C)CCCC(C)CCCC(C)CCCC(C)C</smiles> <smiles>CCCC(C)CCCC(C)CCCC(C)CCCC(C)C</smiles> is A long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 14. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>CCCCCCCCCC(C)CI</smiles> <smiles>CCCCCCCCCC(C)CI</smiles> is an   iodoalkane that is undecane substituted by an iodo group at position 1 and a methyl group at position 2. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as iodoalkane  .


The molecule <smiles>CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C</smiles> <smiles>CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C</smiles> is A  diester obtained by the formal condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as diester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]</smiles> is A phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as phosphatidylethanolamine 36:1 zwitterion  .


The molecule <smiles>COCCOCCOCCO</smiles> <smiles>COCCOCCOCCO</smiles> is A hydroxypolyether that is the monomethyl ether derivative of triethylene glycol. Metabolite observed in cancer metabolism. It has the role of human metabolite . Its functional parent is triethylene glycol . It is also related to or classified as hydroxypolyether  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as oleoyl and stearoyl respectively. Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CC(C)CC(C)CC(C)CC=C</smiles> <smiles>CC(C)CC(C)CC(C)CC=C</smiles> is an alkene that is 1-nonene substituted by methyl groups at positions 4, 6 and 8 respectively. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as alkene  .


The molecule <smiles>CCC\C=C\CC(C)CCC</smiles> <smiles>CCC\C=C\CC(C)CCC</smiles> is an alkene that is (4E)-dec-4-ene with a methyl group at position 7. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as alkene  .


The molecule <smiles>CCCC(C)CCCCC(C)CC</smiles> <smiles>CCCC(C)CCCCC(C)CC</smiles> is an alkane that is undecane substituted by methyl groups at positions 3 and 8. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as alkane  .


The molecule <smiles>CC(C)C(N)C(C)C</smiles> <smiles>CC(C)C(N)C(C)C</smiles> is A primary aliphatic amine that is pentan-3-amine substituted by methyl groups at positions 2 and 4. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>CCCCCCCc1cc(O)cc(=O)o1</smiles> <smiles>CCCCCCCc1cc(O)cc(=O)o1</smiles> is A 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CCC(C)CCC(C)CC(C)C(C)C</smiles> <smiles>CCC(C)CCC(C)CC(C)C(C)C</smiles> is an alkane that is decane substituted by methyl groups at positions 2, 3, 5 and 8. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as alkane  .


The molecule <smiles>CCC(C)CCCCC(C)CCCC(C)CCCC(C)C</smiles> <smiles>CCC(C)CCCCC(C)CCCC(C)CCCC(C)C</smiles> is A long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 15. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCO</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCO</smiles> is A fatty alcohol that is 1-dodecanol substituted by methyl groups at positions 3, 7 and 11. Metabolite observed in cancer metabolism. It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as medium-chain fatty alcohol , alkyl alcohol .


The molecule <smiles>CCC(N)CC</smiles> <smiles>CCC(N)CC</smiles> is A primary aliphatic amine that is pentane substituted by an amino group at position 3. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>CCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C</smiles> <smiles>CCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C</smiles> is A 2-pyranone in which the hydrogens at positions 4, 5 and 6 of 2H-pyran-2-one are replaced by hydroxy, methyl and pentadecyl groups respectively. It is also related to or classified as heteroaryl hydroxy compound , 2-pyranones .


The molecule <smiles>CCC(C)(C)N</smiles> <smiles>CCC(C)(C)N</smiles> is A primary aliphatic amine that is butan-2-amine substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as primary aliphatic amine  .


The molecule <smiles>CCCCCCCC(C)CCC</smiles> <smiles>CCCCCCCC(C)CCC</smiles> is an alkane that is undecane substituted by a methyl group at position 4. Metabolite observed in cancer metabolism. It has the role of human metabolite . It is also related to or classified as alkane  .


The molecule <smiles>CCC(C)(O)CCCC(C)C</smiles> <smiles>CCC(C)(O)CCCC(C)C</smiles> is A fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has the role of human metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as medium-chain fatty alcohol , alkyl alcohol .


The molecule <smiles>O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C(O)=O</smiles> is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of L-galactonic acid. It has the role of marine metabolite . Its functional parent is L-galactonic acid . It is also related to or classified as anhydrohexose  . It is also related to or classified as carbohydrate acid .