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CHEBI:78181 - (2E,9E)-octadecadienoyl-CoA

ChEBI IDCHEBI:78181
ChEBI Name(2E,9E)-octadecadienoyl-CoA
Stars
ASCII Name(2E,9E)-octadecadienoyl-CoA
DefinitionAn octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9E)-octadecadienoic acid.
Last Modified2 February 2018
SubmitterSteve
DownloadsMolfile
FormulaC39H66N7O17P3S
Net Charge0
Average Mass1029.978
Monoisotopic Mass1029.34487
SMILESCCCCCCCC/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](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/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)/b12-11+,19-18+/t28-,32-,33-,34+,38-/m1/s1
InChIKeyREOYMONHGHULEY-RTEUONABSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(2E,9E)-octadecadienoyl-CoA (CHEBI:78181) is a trans-2-enoyl-CoA (CHEBI:50998)
(2E,9E)-octadecadienoyl-CoA (CHEBI:78181) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
(2E,9E)-octadecadienoyl-CoA (CHEBI:78181) is a octadecadienoyl-CoA (CHEBI:139578)
(2E,9E)-octadecadienoyl-CoA (CHEBI:78181) is conjugate acid of (2E,9E)-octadecadienoyl-CoA(4−) (CHEBI:77552)
Incoming Relation(s)
(2E,9E)-octadecadienoyl-CoA(4−) (CHEBI:77552) is conjugate base of (2E,9E)-octadecadienoyl-CoA (CHEBI:78181)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9E)-octadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
(2E,9E)-octadecadienoyl-coenzyme AChEBI