Structure Database (LMSD)

Common Name
3-methyl-heneicosanoic acid
Systematic Name
3-methyl-heneicosanoic acid
Synonyms
LM ID
LMFA01020228
Formula
C22H44O2
Exact Mass
Calculate m/z
340.33413
Sum Composition
FA 22:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
XWZDKRSAHZJFFY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)
SMILES (Click to copy)
C(CC(C)CCCCCCCCCCCCCCCCCC)(=O)O

Other Databases

LIPIDAT ID
5170
CHEBI ID
196306
PubChem CID
5312320

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 404.10
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.75
Molar Refractivity 105.58

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Updated at
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