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3-oxooleoyl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_87695

A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxooleoyl-CoA; major species at pH 7.3.

Term info

Label

3-oxooleoyl-CoA(4-)

Subsets

3_STAR

charge

-4

formula

C39H62N7O18P3S

has obo namespace

chebi_ontology

has related synonym

(9Z)-3-oxooctadecenoyl-coenzyme A(4-), 3-oxo-(9Z-octadecenoyl)-CoA, 3-oxooleoyl-coenzyme A(4-), (9Z)-3-oxooctadecenoyl-CoA(4-)

id

CHEBI:87695

inchi

InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1

inchikey

AVEYYKDEKGJVBU-BPMMELMSSA-J

mass

1041.935

monoisotopicmass

1041.31068

smiles

[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCC/C=C\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O