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CHEBI:28011 - 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA

ChEBI IDCHEBI:28011
ChEBI Name2-hydroxy-6-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 2-hydroxy-6-oxocyclohexane-1-carboxylic acid.
Secondary ChEBI IDsCHEBI:2227, CHEBI:20746
Last Modified27 January 2016
DownloadsMolfile
FormulaC28H44N7O19P3S
Net Charge0
Average Mass907.679
Monoisotopic Mass907.16255
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)C1C(=O)CCCC1O
InChIInChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1
InChIKeyXUJOIUADEGVEIA-SOAMHPODSA-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)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA (CHEBI:28011) has functional parent cyclohexane-1-carbonyl-CoA (CHEBI:28557)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA (CHEBI:28011) has role mouse metabolite (CHEBI:75771)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA (CHEBI:28011) is a 3-hydroxy fatty acyl-CoA (CHEBI:20060)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA (CHEBI:28011) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA (CHEBI:28011) is conjugate acid of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4−) (CHEBI:76527)
Incoming Relation(s)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4−) (CHEBI:76527) is conjugate base of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA (CHEBI:28011)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoAKEGG COMPOUND
6-Oxo-2-hydroxycyclohexane-1-carbonyl-CoAUM-BBD
6-Oxo-2-hydroxycyclohexanecarbonyl-CoAUM-BBD
6-Oxo-2-hydroxycyclohexanecarboxyl-CoAUM-BBD
6-Oxo-2-hydroxycyclohexanecarboxyl-coenzyme AChEBI
2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme AChEBI
Manual XrefsDatabases
C09825KEGG COMPOUND
c0232UM-BBD