Structure Database (LMSD)

Common Name
13-methoxy-heneicosanoic acid
Systematic Name
13-methoxy-heneicosanoic acid
Synonyms
LM ID
LMFA01080015
Formula
C22H44O3
Exact Mass
Calculate m/z
356.329045
Sum Composition
FA 22:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Methoxy fatty acids [FA0108]

String Representations

InChiKey (Click to copy)
MZXNTCGVKVBBBA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)
SMILES (Click to copy)
C(CCCCCCCCCCCC(OC)CCCCCCCC)(=O)O

Other Databases

CHEBI ID
180148
PubChem CID
15389271

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 412.89
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.41
Molar Refractivity 107.72

Admin

Created at
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Updated at
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