Structure Database (LMSD)

O OH
Common Name
Isotricosanoic acid
Systematic Name
21-methyl-docosanoic acid
Synonyms
LM ID
LMFA01020230
Formula
C23H46O2
Exact Mass
Calculate m/z
354.34978
Sum Composition
FA 23:0
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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
BQKXBLINRIKSGC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H46O2/c1-22(2)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCC(C)C)(=O)O

References

Other Databases

LIPIDAT ID
5135
PubChem CID
5312322
PlantFA ID
10208

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 421.40
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.14
Molar Refractivity 110.20

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Created at
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Updated at
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