Structure Database (LMSD)

O O OH
Common Name
12-methoxyeicosanoic acid
Systematic Name
12-methoxyeicosanoic acid
Synonyms
LM ID
LMFA01080028
Formula
C21H42O3
Exact Mass
Calculate m/z
342.313395
Sum Composition
FA 21:0;O
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]
Methoxy fatty acids [FA0108]

String Representations

InChiKey (Click to copy)
QUFONQHYWMNXPN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H42O3/c1-3-4-5-6-11-14-17-20(24-2)18-15-12-9-7-8-10-13-16-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)
SMILES (Click to copy)
C(CC)CCCCCC(OC)CCCCCCCCCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thiobacillus (#919)
Betaproteobacteria (#28216)
New advances in the chemistry of methoxylated lipids.,
Prog Lipid Res, 2002
Pubmed ID: 12169299

Other Databases

PubChem CID
22371560

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 395.59
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.02
Molar Refractivity 103.11

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Updated at
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