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CHEBI:63256 - 3,8-dioxooct-5-enoyl-CoA

ChEBI IDCHEBI:63256
ChEBI Name3,8-dioxooct-5-enoyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid.
Last Modified16 March 2016
SubmitterSteve
DownloadsMolfile
FormulaC29H44N7O19P3S
Net Charge0
Average Mass919.690
Monoisotopic Mass919.16255
SMILES[H]C(=O)CC([H])=C([H])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/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1
InChIKeyXYGQIZWAZKPGNV-CECATXLMSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3,8-dioxooct-5-enoyl-CoA (CHEBI:63256) is a acyl-CoA (CHEBI:17984)
3,8-dioxooct-5-enoyl-CoA (CHEBI:63256) is a aldehyde (CHEBI:17478)
3,8-dioxooct-5-enoyl-CoA (CHEBI:63256) is conjugate acid of 3,8-dioxooct-5-enoyl-CoA(4−) (CHEBI:63257)
Incoming Relation(s)
3,8-dioxooct-5-enoyl-CoA(4−) (CHEBI:63257) is conjugate base of 3,8-dioxooct-5-enoyl-CoA (CHEBI:63256)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3,8-dioxooct-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3,8-dioxo-5,6-dehydrooctanoyl-CoAChEBI
3-oxo-5,6-dehydrosuberyl-CoA semialdehydeChEBI
Citations