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
Classification
Category
Main Class
Sub Class
Reactions
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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.
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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
Other Databases
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
Admin
Created at
-
Updated at
25th Apr 2022