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CHEBI:76426 - 3-oxooctanedioyl-CoA

ChEBI IDCHEBI:76426
ChEBI Name3-oxooctanedioyl-CoA
Stars
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxooctanedioic acid.
Last Modified26 November 2013
SubmitterSteve
DownloadsMolfile
FormulaC29H46N7O20P3S
Net Charge0
Average Mass937.705
Monoisotopic Mass937.17312
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)CCCCC(=O)O
InChIInChI=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)/t17-,22-,23-,24+,28-/m1/s1
InChIKeyYBYNWPGFFKQFTA-NOQDIWQESA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxooctanedioyl-CoA (CHEBI:76426) is a acyl-CoA (CHEBI:17984)
3-oxooctanedioyl-CoA (CHEBI:76426) is conjugate acid of 3-oxooctanedioyl-CoA(5−) (CHEBI:76335)
Incoming Relation(s)
3-oxooctanedioyl-CoA(5−) (CHEBI:76335) is conjugate base of 3-oxooctanedioyl-CoA (CHEBI:76426)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[7-carboxy-3-oxoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-ketooctanedioyl-CoAChEBI
3-oxooctanedioyl-coenzyme AChEBI
3-ketosuberyl-coenzyme AChEBI
3-ketooctanedioyl-coenzyme AChEBI
3-oxosuberyl-CoAChEBI
3-ketosuberyl-CoAChEBI