Structure Database (LMSD)
Common Name
3-ketodocosanoyl-CoA
Systematic Name
3-oxodocosanoyl-CoA
Synonyms
- 3-keto-C22-CoA
- 3-ketobehenoyl-CoA
- 3-ketodocosanoyl-CoA
- 3-ketodocosanoyl-coenzyme A
- 3-oxobehenoyl-CoA
- 3-oxobehenoyl-coenzyme A
- 3-oxodocosanoyl-coenzyme A
LM ID
LMFA07050240
Formula
Exact Mass
Calculate m/z
1103.418049
Sum Composition
Status
Active
3D model of 3-ketodocosanoyl-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)
RKCOGGUHKPTOQJ-GNSUAQHMSA-N
InChi (Click to copy)
InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/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(CCCCCCCCCCCCCCCCCCC)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
72
Rings
3
Aromatic Rings
2
Rotatable Bonds
40
Van der Waals Molecular Volume
985.68
Topological Polar Surface Area
382.77
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
22
logP
8.92
Molar Refractivity
269.45
Admin
Created at
-
Updated at
25th Apr 2022