Structure Database (LMSD)
Common Name
3-Ketohexanoyl-CoA
Systematic Name
3-Oxohexanoyl-CoA
Synonyms
- 3-Ketohexanoyl-coenzyme A
- 3-oxohexanoyl-coenzyme A
- Coenzyme A, S-(3-oxohexanoate)
- adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
LM ID
LMFA07050242
Formula
Exact Mass
Calculate m/z
879.167649
Sum Composition
Status
Active
3D model of 3-Ketohexanoyl-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)
NFOYYXQAVVYWKV-HDRQGHTBSA-N
InChi (Click to copy)
InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,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@@H](O)C(=O)NCCC(=O)NCCSC(CC(CCC)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
3
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
708.88
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
2.68
Molar Refractivity
195.58
Admin
Created at
-
Updated at
25th Apr 2022