CHEBI:28557 - cyclohexane-1-carbonyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name cyclohexane-1-carbonyl-CoA
ChEBI ID CHEBI:28557
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:23474, CHEBI:4011
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C28H46N7O17P3S
Net Charge 0
Average Mass 877.68910
Monoisotopic Mass 877.18838
InChI InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKey QRSKGVRHSLILFG-TYHXJLICSA-N
SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing cyclohexane-1-carbonyl-CoA (CHEBI:28557) has functional parent cyclohexanecarboxylic acid (CHEBI:36096)
cyclohexane-1-carbonyl-CoA (CHEBI:28557) is a acyl-CoA (CHEBI:17984)
cyclohexane-1-carbonyl-CoA (CHEBI:28557) is conjugate acid of cyclohexane-1-carbonyl-CoA(4−) (CHEBI:76271)
Incoming 2,6-dihydroxycyclohexane-1-carbonyl-CoA (CHEBI:28576) has functional parent cyclohexane-1-carbonyl-CoA (CHEBI:28557)
2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA (CHEBI:29473) has functional parent cyclohexane-1-carbonyl-CoA (CHEBI:28557)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA (CHEBI:28011) has functional parent cyclohexane-1-carbonyl-CoA (CHEBI:28557)
2-hydroxycyclohexane-1-carbonyl-CoA (CHEBI:28169) has functional parent cyclohexane-1-carbonyl-CoA (CHEBI:28557)
2-oxocyclohexane-1-carbonyl-CoA (CHEBI:27664) has functional parent cyclohexane-1-carbonyl-CoA (CHEBI:28557)
4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA (CHEBI:29489) has functional parent cyclohexane-1-carbonyl-CoA (CHEBI:28557)
cyclohexane-1-carbonyl-CoA(4−) (CHEBI:76271) is conjugate base of cyclohexane-1-carbonyl-CoA (CHEBI:28557)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
Coenzyme A, S-cyclohexanecarboxylate ChemIDplus
cyclohexane-1-carbonyl-coenzyme A ChEBI
Cyclohexane-1-carboxyl-CoA KEGG COMPOUND
cyclohexane-1-carboxyl-coenzyme A ChEBI
Cyclohexanecarboxyl-coa ChemIDplus
Cyclohexanecarboxyl-coenzyme A ChemIDplus
Manual Xrefs Databases
C09823 KEGG COMPOUND
CPD-577 MetaCyc
View more database links
Registry Numbers Types Sources
20380499 Reaxys Registry Number Reaxys
5960-12-3 CAS Registry Number ChemIDplus
Citations Types Sources
20345662 PubMed citation Europe PMC
4047029 PubMed citation Europe PMC
5690179 PubMed citation Europe PMC
679070 PubMed citation Europe PMC
Last Modified
04 August 2014