Structure Database (LMSD)

O O OH
Common Name
21-oxo-docosanoic acid
Systematic Name
21-oxo-docosanoic acid
Synonyms
LM ID
LMFA01060141
Formula
C22H42O3
Exact Mass
Calculate m/z
354.313395
Sum Composition
FA 22:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Docosanoids [FA04]

String Representations

InChiKey (Click to copy)
BODATZSSGBZDGB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H42O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-20H2,1H3,(H,24,25)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCC(=O)C)(=O)O

References

Other Databases

LIPIDAT ID
2235
CHEBI ID
183555
PubChem CID
5312929

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 410.25
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.07
Molar Refractivity 106.04

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Created at
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Updated at
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