Structure Database (LMSD)

OH O OH
Common Name
21-hydroxy-heneicosanoic acid
Systematic Name
21-hydroxy-heneicosanoic acid
Synonyms
LM ID
LMFA01050076
Formula
C21H42O3
Exact Mass
Calculate m/z
342.313395
Sum Composition
FA 21:0;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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
NENJNFMRWQAPAC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H42O3/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h22H,1-20H2,(H,23,24)
SMILES (Click to copy)
C(CCCCCCCCCCCCC(=O)O)CCCCCCCO

References

Other Databases

CHEBI ID
79195
LIPIDBANK ID
DFA0342
PubChem CID
5282920

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 395.59
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.76
Molar Refractivity 102.93

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Created at
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Updated at
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