Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080015
Common Name13-methoxy-heneicosanoic acid
Systematic Name13-methoxy-heneicosanoic acid
Synonyms-
Exact Mass
356.3290 (neutral)    Calculate m/z:
FormulaC22H44O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMethoxy fatty acids [FA0108]
PubChem CID15389271
InChIKeyMZXNTCGVKVBBBA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(2
3)24/h21H,3-20H2,1-2H3,(H,23,24)
SMILESC(CCCCCCCCCCCC(OC)CCCCCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
412.89Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP7.41Molar
Refractivity
107.72