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CHEBI:62619 - 3-oxooctanoyl-CoA(4−)

ChEBI IDCHEBI:62619
ChEBI Name3-oxooctanoyl-CoA(4−)
Stars
ASCII Name3-oxooctanoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3.
Last Modified10 March 2014
SubmitterEugeni Belda
DownloadsMolfile
FormulaC29H44N7O18P3S
Net Charge-4
Average Mass903.691
Monoisotopic Mass903.16983
SMILESCCCCCC(=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/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1
InChIKeyWPIVBCGRGVNDDT-CECATXLMSA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxooctanoyl-CoA(4−) (CHEBI:62619) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
3-oxooctanoyl-CoA(4−) (CHEBI:62619) is conjugate base of 3-oxooctanoyl-CoA (CHEBI:28264)
Incoming Relation(s)
3-oxooctanoyl-CoA (CHEBI:28264) is conjugate acid of 3-oxooctanoyl-CoA(4−) (CHEBI:62619)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonym  Source
3-ketooctanoyl-CoA(4−)SUBMITTER
UniProt Name  Source
3-oxooctanoyl-CoAUniProt
Manual XrefsDatabases
CPD0-2106MetaCyc