EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:77081 - 3-oxohexadecanedioyl-CoA(5−)

ChEBI IDCHEBI:77081
ChEBI Name3-oxohexadecanedioyl-CoA(5−)
Stars
ASCII Name3-oxohexadecanedioyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of 3-oxohexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Last Modified3 February 2014
Submitterlaimo
DownloadsMolfile
FormulaC37H57N7O20P3S
Net Charge-5
Average Mass1044.881
Monoisotopic Mass1044.26194
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C37H62N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-23,25,30-32,36,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-5/t25-,30-,31-,32+,36-/m1/s1
InChIKeyIXGAITYGUGEYTF-CCAJQFMUSA-I
ChEBI Ontology
Outgoing Relation(s)
3-oxohexadecanedioyl-CoA(5−) (CHEBI:77081) is a acyl-CoA oxoanion (CHEBI:58946)
3-oxohexadecanedioyl-CoA(5−) (CHEBI:77081) is conjugate base of 3-oxohexadecanedioyl-CoA (CHEBI:77191)
Incoming Relation(s)
3-oxohexadecanedioyl-CoA (CHEBI:77191) is conjugate acid of 3-oxohexadecanedioyl-CoA(5−) (CHEBI:77081)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[15-carboxylato-3-oxopentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
3-ketohexadecanedioyl-CoA(5−)SUBMITTER
3-oxo-C16:0-DCA-CoA (5−)SUBMITTER
3-ketohexadecanedioyl-coenzyme A(5−)ChEBI
3-oxohexadecanedioyl-coenzyme A(5−)ChEBI
UniProt Name  Source
3-oxohexadecanedioyl-CoAUniProt