Structure Database (LMSD)

Common Name
1,21-Heneicosanediol
Systematic Name
henicosane-1,21-diol
Synonyms
LM ID
LMFA05000579
Formula
C21H44O2
Exact Mass
Calculate m/z
328.33413
Sum Composition
FOH 21:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
YDIUKXTYXBWRIP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H44O2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23/h22-23H,1-21H2
SMILES (Click to copy)
OCCCCCCCCCCCCCCCCCCCCCO

Other Databases

HMDB ID
HMDB0031288
CHEBI ID
192111
PubChem CID
22052859

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 389.44
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.95
Molar Refractivity 102.87

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Created at
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Updated at
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