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CHEBI:71412 - trans-2-octadecenoyl-CoA(4−)

ChEBI IDCHEBI:71412
ChEBI Nametrans-2-octadecenoyl-CoA(4−)
Stars
ASCII Nametrans-2-octadecenoyl-CoA(4-)
DefinitionA 2,3-trans-enoyl CoA(4−) arising from deprotonation of the phosphate and diphosphate groups of trans-2-octadecenoyl-CoA; major species at pH 7.3.
Last Modified1 February 2018
SubmitterEugeni Belda
DownloadsMolfile
FormulaC39H64N7O17P3S
Net Charge-4
Average Mass1027.962
Monoisotopic Mass1027.33142
SMILESCCCCCCCCCCCCCCC/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/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/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b19-18+/t28-,32-,33-,34+,38-/m1/s1
InChIKeyNBCCUIHOHUKBMK-ZDDAFBBHSA-J
ChEBI Ontology
Outgoing Relation(s)
trans-2-octadecenoyl-CoA(4−) (CHEBI:71412) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
trans-2-octadecenoyl-CoA(4−) (CHEBI:71412) is a octadecenoyl-CoA(4−) (CHEBI:139567)
trans-2-octadecenoyl-CoA(4−) (CHEBI:71412) is conjugate base of trans-2-octadecenoyl-CoA (CHEBI:50570)
Incoming Relation(s)
trans-2-octadecenoyl-CoA (CHEBI:50570) is conjugate acid of trans-2-octadecenoyl-CoA(4−) (CHEBI:71412)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Synonyms  Source
(2E)-octadec-2-enoyl-CoA(4−)ChEBI
(2E)-octadec-2-enoyl-coenzyme A(4−)ChEBI
(2E)-octadecenoyl-CoA(4−)SUBMITTER
trans-2-octadecenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E)-octadecenoyl-CoAUniProt
Manual XrefsDatabases
CPD-10262MetaCyc
Citations