CHEBI:77558 - (2E,9Z,12Z)-octadecatrienoyl-CoA(4−)

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ChEBI Name (2E,9Z,12Z)-octadecatrienoyl-CoA(4−)
ChEBI ID CHEBI:77558
ChEBI ASCII Name (2E,9Z,12Z)-octadecatrienoyl-CoA(4-)
Definition An octadecatrienoyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z)-octadecatrienoyl-CoA.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter AnneNiknejad
Supplier Information
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Formula C39H60N7O17P3S
Net Charge -4
Average Mass 1023.91900
Monoisotopic Mass 1023.30012
InChI InChI=1S/C39H64N7O17P3S/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/h8-9,11-12,18-19,26-28,32-34,38,49-50H,4-7,10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1
InChIKey XNZJYLZAYIJRPB-KMRZWPGYSA-J
SMILES CCCCC\C=C/C\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,12Z)-octadecatrienoyl-CoA(4−) (CHEBI:77558) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(2E,9Z,12Z)-octadecatrienoyl-CoA(4−) (CHEBI:77558) is a octadecatrienoyl-CoA(4−) (CHEBI:139563)
(2E,9Z,12Z)-octadecatrienoyl-CoA(4−) (CHEBI:77558) is conjugate base of (2E,9Z,12Z)-octadecatrienoyl-CoA (CHEBI:78190)
Incoming (2E,9Z,12Z)-octadecatrienoyl-CoA (CHEBI:78190) is conjugate acid of (2E,9Z,12Z)-octadecatrienoyl-CoA(4−) (CHEBI:77558)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9Z,12Z)-octadeca-2,9,12-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Synonyms Sources
(2E,9Z,12Z)-octadecatrienoyl-CoA UniProt
(2E,9Z,12Z)-octadecatrienoyl-coenzyme A(4−) ChEBI
Citation Waiting for Citations Type Source
16020546 PubMed citation SUBMITTER
Last Modified
01 February 2018