Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080006
Common Name12,13-dihydroxy-11-methoxy-9-octadecenoic acid
Systematic Name12,13-dihydroxy-11-methoxy-9-octadecenoic acid
Synonyms-
Exact Mass
344.2563 (neutral)    Calculate m/z:
FormulaC19H36O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMethoxy fatty acids [FA0108]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
LIPIDBANK IDDFA8037
PubChem CID5283026
InChIKeyVLWJNSLOMXQTLE-SDNWHVSQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H36O5/c1-3-4-10-13-16(20)19(23)17(24-2)14-11-8-6-5-7-9-12-15-18(21)2
2/h11,14,16-17,19-20,23H,3-10,12-13,15H2,1-2H3,(H,21,22)/b14-11+
SMILESC(/C(OC)C(O)C(O)CCCCC)=C\CCCCCCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
375.93Topological Polar
Surface Area
86.99Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.53Molar
Refractivity
97.58