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3-oxodocosanoyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_52328

A 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodocosanoic acid.

Term info

Label

3-oxodocosanoyl-CoA

Synonyms
  • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
Subsets

3_STAR

IUPAC NAME
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate} [ IUPAC ]

charge

0

formula

C43H76N7O18P3S

has obo namespace

chebi_ontology

has related synonym

3-oxobehenoyl-CoA, 3-ketobehenoyl-CoA, 3-keto-C22-CoA, 3-oxobehenoyl-coenzyme A, 3-oxodocosanoyl-coenzyme A, 3-ketodocosanoyl-coenzyme A, 3-ketodocosanoyl-CoA

id

CHEBI:52328

inchi

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

inchikey

RKCOGGUHKPTOQJ-GNSUAQHMSA-N

mass

1104.08600

monoisotopicmass

1103.41804

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)n1cnc2c(N)ncnc12