Structure Database (LMSD)

Common Name
trans-brassidic acid
Systematic Name
13E-docosenoic acid
Synonyms
  • trans-13-docosenoic acid
  • C22:1n-9
  • Brassidic acid
LM ID
LMFA01030090
Formula
C22H42O2
Exact Mass
Calculate m/z
338.31848
Sum Composition
FA 22:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

Reactions

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Reactions graph legend

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

Other Databases

CHEBI ID
165494
LIPIDBANK ID
DFA0129
PubChem CID
5282772
Cayman ID
22580

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

Admin

Created at
-
Updated at
14th Oct 2024