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CHEBI:234144 - (9E,12E)-octadecadienoyl-CoA(4-)

ChEBI IDCHEBI:234144
ChEBI Name(9E,12E)-octadecadienoyl-CoA(4-)
Stars
DefinitionAn octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9E,12E)-octadecenoyl coenzyme A, the CoA conjugate of linoelaidic acid; major species at pH 7.3.
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC39H62N7O17P3S
Net Charge-4
Average Mass1025.946
Monoisotopic Mass1025.31577
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8+,12-11+/t28-,32-,33-,34+,38-/m1/s1
InChIKeyYECLLIMZHNYFCK-RQHJKPPISA-J
ChEBI Ontology
Outgoing Relation(s)
(9E,12E)-octadecadienoyl-CoA(4-) (CHEBI:234144) is a octadecadienoyl-CoA(4−) (CHEBI:139565)
Synonym  Source
linoelaidyl coenzyme ASUBMITTER