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CHEBI:74395 - (11E)-octadecenoyl-CoA

Default Structure
ChEBI IDCHEBI:74395
ChEBI Name(11E)-octadecenoyl-CoA
Stars
ASCII Name(11E)-octadecenoyl-CoA
DefinitionAn octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E)-octadecenoic acid.
Last Modified2 February 2018
SubmitterSteve
DownloadsMolfile
FormulaC39H68N7O17P3S
Net Charge0
Average Mass1031.994
Monoisotopic Mass1031.36052
SMILESCCCCCC/C=C/CCCCCCCCCC(=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/C39H68N7O17P3S/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/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+/t28-,32-,33-,34+,38-/m1/s1
InChIKeyHEJOXXLSCAQQGQ-CNUSVTAZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(11E)-octadecenoyl-CoA (CHEBI:74395) has functional parent trans-vaccenic acid (CHEBI:28727)
(11E)-octadecenoyl-CoA (CHEBI:74395) is a octadecenoyl-CoA (CHEBI:139574)
(11E)-octadecenoyl-CoA (CHEBI:74395) is conjugate acid of (11E)-octadecenoyl-CoA(4−) (CHEBI:74296)
Incoming Relation(s)
(11E)-octadecenoyl-CoA(4−) (CHEBI:74296) is conjugate base of (11E)-octadecenoyl-CoA (CHEBI:74395)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11E)-octadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(11E)-octadecenoyl-coenzyme AChEBI
trans-vaccenoyl-CoAChEBI
trans-vaccenoyl-coenzyme AChEBI
Registry NumbersSources
CAS:13673-88-6ChemIDplus