Identification Common Name butanoyl-CoA Class Small Molecule Description Butanoyl-CoA is an organic compound with the formula C25H42N7O17P3S. Butanoyl-CoA belongs to the fatty acyl thioesters, a subclass of fatty acyls within the organic compounds. With an average molecular weight of 837.62 g/mol, butanoyl-CoA is a heavy molecule. This compound is found in or released from one recorded source, which is the preparation of wine or sparkling wine. Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source 4:0-CoA ChEBI Butanoyl-CoA ChEBI Butanoyl-coenzyme A ChEBI Butyryl-coenzyme A ChEBI C4:0-CoA ChEBI coenzyme A, S-Butanoate ChEBI S-Butanoyl-CoA ChEBI S-Butanoyl-coenzyme A ChEBI S-Butyryl-CoA ChEBI S-Butyryl-coenzym-a ChEBI S-Butyryl-coenzyme A ChEBI coenzyme A, S-Butanoic acid Generator Butyryl-CoA MeSH, KEGG
Chemical Formula C25 H42 N7 O17 P3 S Average Molecular Mass 837.624 g/mol Monoisotopic Mass 837.157 g/mol CAS Registry Number 2140-48-9 IUPAC Name S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] butanethioate Traditional Name (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(butanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid SMILES [H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O InChI Identifier InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1 InChI Key CRFNGMNYKDXRTN-CITAKDKDSA-N Chemical Taxonomy Description belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Kingdom Organic compounds Super Class Lipids and lipid-like molecules Class Steroids and steroid derivatives Sub Class Bile acids, alcohols and derivatives Direct Parent Dihydroxy bile acids, alcohols and derivatives Alternative Parents Substituents Ergosterol-skeleton
Ergostane-skeleton
Ecdysteroid
Dihydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
3-hydroxysteroid
6-oxosteroid
Oxosteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound Molecular Framework Aliphatic homopolycyclic compounds External Descriptors 
