Structure Database (LMSD)

Common Name
13,14-dihydroxy-docosanoic acid
Systematic Name
13,14-dihydroxy-docosanoic acid
Synonyms
LM ID
LMFA01050211
Formula
C22H44O4
Exact Mass
Calculate m/z
372.32396
Sum Composition
FA 22:0;O2
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]
Hydroxy fatty acids [FA0105]
Docosanoids [FA04]

String Representations

InChiKey (Click to copy)
KXWWULNBUIUDOT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)
SMILES (Click to copy)
C(CCCCCCCCCCCC(O)C(O)CCCCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
2919
CHEBI ID
188210
PubChem CID
102450
PlantFA ID
10481

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 421.68
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.41
Molar Refractivity 109.45

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Created at
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Updated at
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