Structure Database (LMSD)
Common Name
2-oxocyclohexane-1-carbonyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms
- 2-Ketocyclohexane-1-carbonyl-CoA
- 2-ketocyclohexane-1-carbonyl-coenzyme A
- 2-ketocyclohexanecarbonyl-CoA
- 2-ketocyclohexanecarboxyl-CoA
- 2-oxocyclohexane-1-carbonyl-coenzyme A
- 2-oxocyclohexane-1-carboxyl-CoA
- 2-oxocyclohexanecarbonyl-CoA
- 2-oxocyclohexanecarboxyl-CoA
- 2-oxocyclohexanecarboxyl-coenzyme A
LM ID
LMFA07050193
Formula
Exact Mass
Calculate m/z
891.167649
Sum Composition
Status
Active
3D model of 2-oxocyclohexane-1-carbonyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BGLNPJARTQOCKR-OXXAVVHVSA-N
InChi (Click to copy)
InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C2C(=O)CCCC2)=O)O1)N1C=NC2C(N)=NC=NC1=2
References
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
4
Aromatic Rings
2
Rotatable Bonds
21
Van der Waals Molecular Volume
713.82
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
2.68
Molar Refractivity
198.01
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Admin
Created at
-
Updated at
25th Apr 2022