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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-oxohexadecanedioyl-CoA(5−)
ChEBI ID CHEBI:77081
ChEBI ASCII Name 3-oxohexadecanedioyl-CoA(5-)
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter laimo
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C37H57N7O20P3S
Net Charge -5
Average Mass 1044.87200
Monoisotopic Mass 1044.26194
InChI InChI=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
InChIKey IXGAITYGUGEYTF-CCAJQFMUSA-I
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC([O-])=O
ChEBI Ontology
Outgoing 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 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 Sources
3-ketohexadecanedioyl-CoA(5−) SUBMITTER
3-ketohexadecanedioyl-coenzyme A(5−) ChEBI
3-oxo-C16:0-DCA-CoA (5−) SUBMITTER
3-oxohexadecanedioyl-CoA UniProt
3-oxohexadecanedioyl-coenzyme A(5−) ChEBI
Last Modified
03 February 2014