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CHEBI:67089 - 3,5,7-trioxododecanoyl-CoA

ChEBI IDCHEBI:67089
ChEBI Name3,5,7-trioxododecanoyl-CoA
Stars
DefinitionAn oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5,7-trioxododecanoic acid.
Last Modified9 August 2012
SubmitterSteve
DownloadsMolfile
FormulaC33H52N7O20P3S
Net Charge0
Average Mass991.797
Monoisotopic Mass991.22007
SMILESCCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
InChIInChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1
InChIKeyVHFNTMSJVWRHBO-GMHMEAMDSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3,5,7-trioxododecanoyl-CoA (CHEBI:67089) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
3,5,7-trioxododecanoyl-CoA (CHEBI:67089) is a medium-chain fatty acyl-CoA (CHEBI:61907)
3,5,7-trioxododecanoyl-CoA (CHEBI:67089) is conjugate acid of 3,5,7-trioxododecanoyl-CoA(4−) (CHEBI:66957)
Incoming Relation(s)
3,5,7-trioxododecanoyl-CoA(4−) (CHEBI:66957) is conjugate base of 3,5,7-trioxododecanoyl-CoA (CHEBI:67089)
IUPAC Name 
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3,5,7-trioxododecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
Synonyms  Source
3,5,7-trioxolauroyl-coenzyme AChEBI
3,5,7-trioxolauroyl-CoAChEBI
3,5,7-trioxododecanoyl-coenzyme AChEBI