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CHEBI:76555 - (11Z)-3-oxooctadecenoyl-CoA(4−)

ChEBI IDCHEBI:76555
ChEBI Name(11Z)-3-oxooctadecenoyl-CoA(4−)
Stars
ASCII Name(11Z)-3-oxooctadecenoyl-CoA(4-)
DefinitionA 3-oxo-fatty acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxooctadecenoyl-CoA; major species at pH 7.3.
Last Modified27 July 2021
Submitterlaimo
DownloadsMolfile
FormulaC39H62N7O18P3S
Net Charge-4
Average Mass1041.945
Monoisotopic Mass1041.31068
SMILESCCCCCC/C=C\CCCCCCCC(=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/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b10-9-/t28-,32-,33-,34+,38-/m1/s1
InChIKeyOUROWZUTGFHRJE-SAIINBSPSA-J
ChEBI Ontology
Outgoing Relation(s)
(11Z)-3-oxooctadecenoyl-CoA(4−) (CHEBI:76555) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
(11Z)-3-oxooctadecenoyl-CoA(4−) (CHEBI:76555) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
(11Z)-3-oxooctadecenoyl-CoA(4−) (CHEBI:76555) is conjugate base of (11Z)-3-oxooctadecenoyl-CoA (CHEBI:76896)
Incoming Relation(s)
(11Z)-3-oxooctadecenoyl-CoA (CHEBI:76896) is conjugate acid of (11Z)-3-oxooctadecenoyl-CoA(4−) (CHEBI:76555)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z)-3-oxooctadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
3-oxo-C18:1(n-7)-CoA(4−)SUBMITTER
3-keto-(11Z)-octadecenoyl-CoA(4−)SUBMITTER
3-oxo-(11Z)-octadecenoyl-coenzyme A(4−)ChEBI
(11Z)-3-ketooctadecenoyl-CoA(4−)ChEBI
3-keto-(11Z)-octadecenoyl-coenzyme A(4−)ChEBI
(11Z)-3-oxooctadecenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-oxo-(11Z)-octadecenoyl-CoAUniProt