Structure Database (LMSD)
Common Name
2,6-dihydroxycyclohexane-1-carbonyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,6-dihydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- 2,6-dihydroxycyclohexane-1-carbonyl-coenzyme A
LM ID
LMFA07050173
Formula
Exact Mass
Calculate m/z
909.178214
Sum Composition
Status
Curated
3D model of 2,6-dihydroxycyclohexane-1-carbonyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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).
String Representations
InChiKey (Click to copy)
IDVOAQDDLQQSLO-CXCAYBSSSA-N
InChi (Click to copy)
InChI=1S/C28H46N7O19P3S/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/h12-16,18,20-22,26,36-37,39-40H,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?,15?,16-,18?,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)CCCC2O)=O)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
4
Aromatic Rings
2
Rotatable Bonds
21
Van der Waals Molecular Volume
725.25
Topological Polar Surface Area
406.16
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
23
logP
2.01
Molar Refractivity
201.43
Admin
Created at
-
Updated at
25th Apr 2022