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CHEBI:76559 - (13Z)-3-oxoicosenoyl-CoA(4−)

ChEBI IDCHEBI:76559
ChEBI Name(13Z)-3-oxoicosenoyl-CoA(4−)
Stars
ASCII Name(13Z)-3-oxoicosenoyl-CoA(4-)
DefinitionA 3-oxo-fatty acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z)-3-oxoicosenoyl-CoA; major species at pH 7.3.
Last Modified27 July 2021
Submitterlaimo
DownloadsMolfile
FormulaC41H66N7O18P3S
Net Charge-4
Average Mass1069.999
Monoisotopic Mass1069.34198
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)CC(=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/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-28,30,34-36,40,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b10-9-/t30-,34-,35-,36+,40-/m1/s1
InChIKeyYOTWNHFOPMWWQA-VNNCJAHTSA-J
ChEBI Ontology
Outgoing Relation(s)
(13Z)-3-oxoicosenoyl-CoA(4−) (CHEBI:76559) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
(13Z)-3-oxoicosenoyl-CoA(4−) (CHEBI:76559) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
(13Z)-3-oxoicosenoyl-CoA(4−) (CHEBI:76559) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
(13Z)-3-oxoicosenoyl-CoA(4−) (CHEBI:76559) is conjugate base of (13Z)-3-oxoicosenoyl-CoA (CHEBI:76905)
Incoming Relation(s)
(13Z)-3-oxoicosenoyl-CoA (CHEBI:76905) is conjugate acid of (13Z)-3-oxoicosenoyl-CoA(4−) (CHEBI:76559)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z)-3-oxoicos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
3-oxo-C20:1(ω-7)-CoA(4−)SUBMITTER
3-keto-(13Z)-icosenoyl-CoA(4−)SUBMITTER
(13Z)-3-oxoeicosenoyl-CoA(4−)ChEBI
3-keto-(13Z)-eicosenoyl-coenzyme A(4−)ChEBI
(13Z)-3-ketoicosenoyl-coenzyme A(4−)ChEBI
(13Z)-3-ketoeicosenoyl-CoA(4−)ChEBI
UniProt Name  Source
3-oxo-(13Z)-eicosenoyl-CoAUniProt