Structure Database (LMSD)

O OH
Common Name
13-methyl-octadecanoic acid
Systematic Name
13-methyl-octadecanoic acid
Synonyms
LM ID
LMFA01020212
Formula
C19H38O2
Exact Mass
Calculate m/z
298.28718
Sum Composition
FA 19:0
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)
JBAOSEFFCDRERL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H38O2/c1-3-4-12-15-18(2)16-13-10-8-6-5-7-9-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCCCCCC(C)CCCCC)(=O)O

References

Other Databases

LIPIDAT ID
5260
CHEBI ID
179628
PubChem CID
5312307

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 352.20
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.58
Molar Refractivity 91.73

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Updated at
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