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CHEBI:71364 - 2-oxoglutaryl-CoA

ChEBI IDCHEBI:71364
ChEBI Name2-oxoglutaryl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-oxoglutaric acid.
Last Modified7 December 2012
SubmitterSteve
DownloadsMolfile
FormulaC26H40N7O20P3S
Net Charge0
Average Mass895.624
Monoisotopic Mass895.12617
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(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)O
InChIInChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t14-,18-,19-,20?,24-/m1/s1
InChIKeyQYHKIXYHXCJHTR-XBTRWLRFSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-oxoglutaryl-CoA (CHEBI:71364) has functional parent 2-oxoglutaric acid (CHEBI:30915)
2-oxoglutaryl-CoA (CHEBI:71364) is a acyl-CoA (CHEBI:17984)
2-oxoglutaryl-CoA (CHEBI:71364) is conjugate acid of 2-oxoglutaryl-CoA(5−) (CHEBI:71349)
Incoming Relation(s)
2-oxoglutaryl-CoA(5−) (CHEBI:71349) is conjugate base of 2-oxoglutaryl-CoA (CHEBI:71364)
IUPAC Name 
5'-O-[{[(4-{[3-({2-[(4-carboxy-2-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Synonym  Source
4-carboxy-2-oxobutanoyl-CoAChEBI
Manual XrefsDatabases
CPD-14112MetaCyc