Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080003
Common Name11,13-dimethoxy-12-hydroxy-9-octadecenoic acid
Systematic Name11,13-dimethoxy-12-hydroxy-9-octadecenoic acid
Synonyms-
Exact Mass
358.2719 (neutral)    Calculate m/z:
FormulaC20H38O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMethoxy fatty acids [FA0108]
LIPIDBANK IDDFA8034
PubChem CID5283023
InChIKeyMQWZCHDMBWJFTK-NTCAYCPXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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(2
1)22/h12,15,17-18,20,23H,4-11,13-14,16H2,1-3H3,(H,21,22)/b15-12+
SMILESC(/C(OC)C(O)C(OC)CCCCC)=C\CCCCCCCC(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
393.23Topological Polar
Surface Area
75.99Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.19Molar
Refractivity
102.37