Terminology Service for NFDI4Health
JSON

3-oxodocosanoyl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_71451

A 3-oxo-fatty acyl-CoA arising from deprotonation of the phosphate and diphosphate functions of 3-oxodocosanoyl-CoA; principal microspecies at pH 7.3.

Term info

Label

3-oxodocosanoyl-CoA(4-)

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

3_STAR

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

charge

-4

formula

C43H72N7O18P3S

has obo namespace

chebi_ontology

has related synonym

3-ketodocosanoyl-CoA(4-), 3-oxobehenoyl-CoA, 3-oxodocosanoyl-coenzyme A(4-), 3-ketodocosanoyl-coenzyme A(4-), 3-oxodocosanoyl-CoA

id

CHEBI:71451

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)/p-4/t32-,36-,37-,38+,42-/m1/s1

inchikey

RKCOGGUHKPTOQJ-GNSUAQHMSA-J

mass

1100.05400

monoisotopicmass

1099.38893

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