EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:77537 - trans-9-octadecenoyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:77537
ChEBI Nametrans-9-octadecenoyl-CoA(4−)
Stars
ASCII Nametrans-9-octadecenoyl-CoA(4-)
DefinitionAn octadecenoyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of trans-9-octadecenoyl-CoA; major species at p 7.3.
Last Modified1 February 2018
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC39H64N7O17P3S
Net Charge-4
Average Mass1027.962
Monoisotopic Mass1027.33142
SMILESCCCCCCCC/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/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/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11+/t28-,32-,33-,34+,38-/m1/s1
InChIKeyXDUHQPOXLUAVEE-MBEFLBOUSA-J
ChEBI Ontology
Outgoing Relation(s)
trans-9-octadecenoyl-CoA(4−) (CHEBI:77537) is a octadecenoyl-CoA(4−) (CHEBI:139567)
trans-9-octadecenoyl-CoA(4−) (CHEBI:77537) is conjugate base of trans-9-octadecenoyl-CoA (CHEBI:78146)
Incoming Relation(s)
trans-9-octadecenoyl-CoA (CHEBI:78146) is conjugate acid of trans-9-octadecenoyl-CoA(4−) (CHEBI:77537)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9E)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Synonyms  Source
(9E)-octadecenoyl-coenzyme(4−)ChEBI
elaidoyl-CoASUBMITTER
elaidoyl-coenzyme AChEBI
trans-9-octadecenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(9E)-octadecenoyl-CoAUniProt
Citations