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CHEBI:76439 - 3-oxododecanedioyl-CoA

ChEBI IDCHEBI:76439
ChEBI Name3-oxododecanedioyl-CoA
Stars
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxododecanedioic acid.
Last Modified26 November 2013
SubmitterSteve
DownloadsMolfile
FormulaC33H54N7O20P3S
Net Charge0
Average Mass993.813
Monoisotopic Mass993.23572
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)CCCCCCCCC(=O)O
InChIInChI=1S/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t21-,26-,27-,28+,32-/m1/s1
InChIKeyGTCFNNJOLWAWQQ-HTKIKNFPSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxododecanedioyl-CoA (CHEBI:76439) is a acyl-CoA (CHEBI:17984)
3-oxododecanedioyl-CoA (CHEBI:76439) is conjugate acid of 3-oxododecanedioyl-CoA(5−) (CHEBI:76346)
Incoming Relation(s)
3-oxododecanedioyl-CoA(5−) (CHEBI:76346) is conjugate base of 3-oxododecanedioyl-CoA (CHEBI:76439)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[11-carboxy-3-oxoundecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-ketododecanedioyl-CoAChEBI
3-ketododecanedioyl-coenzyme AChEBI
3-oxododecanedioyl-coenzyme AChEBI