Structure Database (LMSD)
Common Name
trans-brassidic acid
Systematic Name
13E-docosenoic acid
Synonyms
- trans-13-docosenoic acid
- C22:1n-9
- Brassidic acid
3D model of trans-brassidic acid
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)
DPUOLQHDNGRHBS-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+
SMILES (Click to copy)
C(/CCCCCCCC)=C\CCCCCCCCCCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
401.46
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.67
Molar Refractivity
105.56
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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Admin
Created at
-
Updated at
25th Apr 2022