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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:36:04 UTC
Update Date2024-10-10 00:08:54 UTC
Metabolite IDMMDBc0029649
Metabolite Identification
Common NameCoenzyme A
DescriptionCoenzyme A (CoA, CoASH, or HSCoA) is a coenzyme, notable for its role in the synthesis and oxidization of fatty acids, and the oxidation of pyruvate in the citric acid cycle. It is adapted from beta-mercaptoethylamine, panthothenate and adenosine triphosphate. Acetyl-CoA is an important molecule itself. It is the precursor to HMG CoA, which is a vital component in cholesterol and ketone synthesis. Furthermore, it contributes an acetyl group to choline to produce acetylcholine, in a reaction catalysed by choline acetyltransferase. Its main task is conveying the carbon atoms within the acetyl group to the citric acid cycle to be oxidized for energy production. -- Wikipedia
Structure
Synonyms
ValueSource
CoAMeSH
CoASHMeSH
Acetoacetyl coenzyme A sodium saltHMDB
CoA HydrateHMDB
CoA-SHHMDB
coenzyme A HydrateHMDB
coenzyme A-SHHMDB
coenzyme ASHHMDB
Coenzymes aHMDB
Depot-zeelHMDB
Propionyl CoAHMDB
Propionyl coenzyme AHMDB
S-PropanoateHMDB
S-Propanoate CoAHMDB
S-Propanoate coenzyme AHMDB
S-Propanoic acidHMDB
S-Propionate CoAHMDB
S-Propionate coenzyme AHMDB
ZeelHMDB
[(2R,3S,4R,5R)-5-(6-amino-9H-Purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl 3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphateHMDB
a, CoenzymeMeSH
Molecular FormulaC21H36N7O16P3S
Average Mass767.534
Monoisotopic Mass767.115208365
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Namecoenzyme A
CAS Registry Number85-61-0
SMILES
[H]C(O)(C(O)=NCCC(O)=NCCS)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/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1
InChI KeyRGJOEKWQDUBAIZ-DRCCLKDXSA-N