Structure Database (LMSD)

Common Name
11,13-dimethoxy-12-hydroxy-9-octadecenoic acid
Systematic Name
11,13-dimethoxy-12-hydroxy-9-octadecenoic acid
Synonyms
LM ID
LMFA01080003
Status
Active
Exact Mass
Calculate m/z
358.271925
Formula
C20H38O5
Abbrev
FA 20:1;O3
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Methoxy fatty acids [FA0108]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
MQWZCHDMBWJFTK-NTCAYCPXSA-N
InChi (Click to copy)
InChI=1S/C20H38O5/c1-4-5-11-14-17(24-2)20(23)18(25-3)15-12-9-7-6-8-10-13-16-19(21)22/h12,15,17-18,20,23H,4-11,13-14,16H2,1-3H3,(H,21,22)/b15-12+
SMILES (Click to copy)
C(/C(OC)C(O)C(OC)CCCCC)=C\CCCCCCCC(=O)O

References

Other Databases

CHEBI ID
169478
LIPIDBANK ID
DFA8034
PubChem CID
5283023

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 393.23
Topological Polar Surface Area 75.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.19
Molar Refractivity 102.37

Admin

Created at
-
Updated at
-