Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080005
Common Name9,12-dimethoxy-13-hydroxy-10-octadecenoic acid
Systematic Name9,12-dimethoxy-13-hydroxy-10-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 IDDFA8036
PubChem CID5283025
InChIKeyNMFUHXXKMLKRGE-FOCLMDBBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H38O5/c1-4-5-9-13-18(21)19(25-3)16-15-17(24-2)12-10-7-6-8-11-14-20(2
2)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/b16-15+
SMILESC(=C/C(OC)C(O)CCCCC)\C(OC)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