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CHEBI:29489 - 4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA

ChEBI IDCHEBI:29489
ChEBI Name4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA
Stars
DefinitionA 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-isopropenyl-2-oxocyclohexane-1-carboxylic acid.
Last Modified27 January 2016
DownloadsMolfile
FormulaC31H48N7O18P3S
Net Charge0
Average Mass931.745
Monoisotopic Mass931.19894
SMILESC=C(C)C1CCC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)C(=O)C1
InChIInChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1
InChIKeyRTPWRCREAVUAOI-KSYPWXJLSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA (CHEBI:29489) has functional parent cyclohexane-1-carbonyl-CoA (CHEBI:28557)
4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA (CHEBI:29489) has role mouse metabolite (CHEBI:75771)
4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA (CHEBI:29489) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA (CHEBI:29489) is a acyl-CoA (CHEBI:17984)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[2-oxo-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms  Source
4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoAKEGG COMPOUND
4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoAKEGG COMPOUND
4-isopropenyl-2-oxocyclohexane-1-carbonyl-coenzyme AChEBI
4-isopropenyl-2-oxy-cyclohexanecarboxyl-coenzyme AChEBI
Manual XrefsDatabases
C11935KEGG COMPOUND