Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01080023
Common Name(5Z,9Z)-2-methoxy-hexacosadienoic acid
Systematic Name(5Z,9Z)-2-methoxy-5,9-hexacosadienoic acid
Synonyms-
Exact Mass
422.3760 (neutral)    Calculate m/z:
FormulaC27H50O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassMethoxy fatty acids [FA0108]
PubChem CID-
InChIKeyUSCVSTUZLRXEMP-ZCIBKELESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-
25-26(30-2)27(28)29/h18-19,22-23,26H,3-17,20-21,24-25H2,1-2H3,(H,28,29)/b19-18-,
23-22-
SMILESC(=C/CC/C=C\CCCCCCCCCCCCCCCC)/CCC(OC)C(=O)O
StatusActive
ReferencesNOVEL NATURALLY OCCURRING alpha-METHOXY ACIDS FROM THE PHOSPHOLIPIDS OF CARIBBEAN SPONGES. Nistor M. Carballeira. Vilmary Negron and Elba D. Reyes. Tetrahedron, Volume 48, No. 6, 1992, pp. 1053-1058.

https://www.sciencedirect.com/science/article/pii/S0040402001882016
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds23
 van der Waals
Molecular Volume
494.11Topological Polar
Surface Area
46.53Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP8.92Molar
Refractivity
130.62