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docosanoyl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_65059

A saturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of docosanoyl-CoA (behenoyl-CoA); major species at pH 7.3.

Term info

Label

docosanoyl-CoA(4-)

Subsets

3_STAR

charge

-4

formula

C43H74N7O17P3S

has obo namespace

chebi_ontology

has related synonym

docosanoyl-CoA, docosanoyl-coenzyme A(4-), behenoyl-coenzyme A(4-), behenoyl-CoA(4-)

id

CHEBI:65059

inchi

InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/t32-,36-,37-,38+,42-/m1/s1

inchikey

NDDZLVOCGALPLR-GNSUAQHMSA-J

mass

1086.07100

monoisotopicmass

1085.40967

smiles

CCCCCCCCCCCCCCCCCCCCCC(=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