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CHEBI:74692 - trans-2-docosenoyl-CoA(4−)

ChEBI IDCHEBI:74692
ChEBI Nametrans-2-docosenoyl-CoA(4−)
Stars
ASCII Nametrans-2-docosenoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of trans-2-docosenoyl-CoA.
Last Modified27 July 2021
SubmitterHnin
DownloadsMolfile
FormulaC43H72N7O17P3S
Net Charge-4
Average Mass1084.070
Monoisotopic Mass1083.39402
SMILESCCCCCCCCCCCCCCCCCCC/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/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b23-22+/t32-,36-,37-,38+,42-/m1/s1
InChIKeyKRTIFNFQCJTGMV-DYAVHEMFSA-J
ChEBI Ontology
Outgoing Relation(s)
trans-2-docosenoyl-CoA(4−) (CHEBI:74692) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
trans-2-docosenoyl-CoA(4−) (CHEBI:74692) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
trans-2-docosenoyl-CoA(4−) (CHEBI:74692) is conjugate base of trans-2-docosenoyl-CoA (CHEBI:75064)
Incoming Relation(s)
trans-2-docosenoyl-CoA (CHEBI:75064) is conjugate acid of trans-2-docosenoyl-CoA(4−) (CHEBI:74692)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-docos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
(E)-2-docosenoyl-CoA(4−)ChEBI
(E)-2-docosenoyl-coenzyme A(4−)ChEBI
trans-2-docosenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E)-docosenoyl-CoAUniProt
Manual XrefsDatabases
CPD-14281MetaCyc