Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:35:05 UTC
Update Date2024-04-30 20:00:20 UTC
Metabolite IDMMDBc0033107
Metabolite Identification
Common Name3-oxodocosanoyl-CoA
Description3-Oxodocosanoyl-CoA is a coenzyme A derivative of 3-oxodocosanoate. Fatty acids must be activated with CoA before any chemical modification can be applied. Also fatty acid metabolic intermediates will also exists as CoA derivatives until the CoA is enzymatically cleaved. The fatty acid group is linked to the terminal thoil moiety of CoA.
Structure
Synonyms
ValueSource
3-Keto-C22-CoAChEBI
3-Ketobehenoyl-CoAChEBI
3-Ketodocosanoyl-CoAChEBI
3-Ketodocosanoyl-coenzyme AChEBI
3-Oxobehenoyl-CoAChEBI
3-Oxobehenoyl-coenzyme AChEBI
3-Oxodocosanoyl-coenzyme AChEBI
Molecular FormulaC43H76N7O18P3S
Average Mass1104.086
Monoisotopic Mass1103.418038889
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name3-keto-C22-coa
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=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)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1
InChI KeyRKCOGGUHKPTOQJ-GNSUAQHMSA-N