CHEBI:77553 - (2E,9Z)-octadecadienoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2E,9Z)-octadecadienoyl-CoA(4−)
ChEBI ID CHEBI:77553
ChEBI ASCII Name (2E,9Z)-octadecadienoyl-CoA(4-)
Definition An octadecadienoyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-octadecadienoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter AnneNiknejad
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C39H62N7O17P3S
Net Charge -4
Average Mass 1025.93500
Monoisotopic Mass 1025.314
InChI InChI=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/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1
InChIKey REOYMONHGHULEY-PPSVNWDXSA-J
SMILES CCCCCCCC\C=C/CCCCC\C=C\C(=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
ChEBI Ontology
Outgoing (2E,9Z)-octadecadienoyl-CoA(4−) (CHEBI:77553) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(2E,9Z)-octadecadienoyl-CoA(4−) (CHEBI:77553) is a octadecadienoyl-CoA(4−) (CHEBI:139565)
(2E,9Z)-octadecadienoyl-CoA(4−) (CHEBI:77553) is conjugate base of (2E,9Z)-octadecadienoyl-CoA (CHEBI:78187)
Incoming (2E,9Z)-octadecadienoyl-CoA (CHEBI:78187) is conjugate acid of (2E,9Z)-octadecadienoyl-CoA(4−) (CHEBI:77553)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9Z)-octadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Synonyms Sources
(2E,9Z)-octadecadienoyl-CoA UniProt
(2E,9Z)-octadecadienoyl-coenzyme A(4−) ChEBI
Citation Waiting for Citations Type Source
16020546 PubMed citation SUBMITTER
Last Modified
01 February 2018