CHEBI:76335 - 3-oxooctanedioyl-CoA(5−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-oxooctanedioyl-CoA(5−)
ChEBI ID CHEBI:76335
ChEBI ASCII Name 3-oxooctanedioyl-CoA(5-)
Definition An acyl-CoA oxoanion that is the pentaanion of 3-oxooctanedioyl-CoA, arising from deprotonation of 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 C29H41N7O20P3S
Net Charge -5
Average Mass 932.65700
Monoisotopic Mass 932.13674
InChI InChI=1S/C29H46N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-15,17,22-24,28,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t17-,22-,23-,24+,28-/m1/s1
InChIKey YBYNWPGFFKQFTA-NOQDIWQESA-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)CCCCC([O-])=O
ChEBI Ontology
Outgoing 3-oxooctanedioyl-CoA(5−) (CHEBI:76335) is a acyl-CoA oxoanion (CHEBI:58946)
3-oxooctanedioyl-CoA(5−) (CHEBI:76335) is conjugate base of 3-oxooctanedioyl-CoA (CHEBI:76426)
Incoming 3-oxooctanedioyl-CoA (CHEBI:76426) is conjugate acid of 3-oxooctanedioyl-CoA(5−) (CHEBI:76335)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[7-carboxylato-3-oxoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms Sources
3-ketooctanedioyl-CoA(5−) SUBMITTER
3-ketooctanedioyl-coenzyme A(5−) ChEBI
3-oxooctanedioyl-CoA UniProt
3-oxooctanedioyl-coenzyme A(5−) SUBMITTER
Last Modified
27 November 2013