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CHEBI:71407 - 3-oxooctadecanoyl-CoA(4−)

ChEBI IDCHEBI:71407
ChEBI Name3-oxooctadecanoyl-CoA(4−)
Stars
ASCII Name3-oxooctadecanoyl-CoA(4-)
DefinitionA 3-oxo-fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3.
Last Modified4 July 2017
SubmitterEugeni Belda
DownloadsMolfile
FormulaC39H64N7O18P3S
Net Charge-4
Average Mass1043.961
Monoisotopic Mass1043.32633
SMILESCCCCCCCCCCCCCCCC(=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/C39H68N7O18P3S/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/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1
InChIKeyLGOGWHDPDVAUNY-LFZQUHGESA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxooctadecanoyl-CoA(4−) (CHEBI:71407) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
3-oxooctadecanoyl-CoA(4−) (CHEBI:71407) is a long-chain 3-oxo-fatty acyl-CoA(4−) (CHEBI:136758)
3-oxooctadecanoyl-CoA(4−) (CHEBI:71407) is conjugate base of 3-oxooctadecanoyl-CoA (CHEBI:50571)
Incoming Relation(s)
3-oxooctadecanoyl-CoA (CHEBI:50571) is conjugate acid of 3-oxooctadecanoyl-CoA(4−) (CHEBI:71407)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonyms  Source
3-ketooctadecanoyl-CoA(4−)ChEBI
3-ketooctadecanoyl-coenzyme A(4−)ChEBI
3-ketostearoyl-CoA(4−)SUBMITTER
3-ketostearoyl-coenzyme A(4−)ChEBI
3-oxooctadecanoyl-coenzyme A(4−)ChEBI
3-oxostearoyl-CoA(4−)SUBMITTER
UniProt Name  Source
3-oxooctadecanoyl-CoAUniProt
Manual XrefsDatabases
CPD-10260MetaCyc