Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000039
Common Name19-dimethylarsinoyl-nonadecanoic acid
Systematic Name19-dimethylarsinoyl-nonadecanoic acid
Synonyms-
Exact Mass
418.2428 (neutral)    Calculate m/z:
FormulaC21H43O3As
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID-
InChIKeyDQMMGFZOXXMBBB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H43AsO3/c1-22(2,25)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21
(23)24/h3-20H2,1-2H3,(H,23,24)
SMILESC(CCCCCCCCCCCCCCCCCC(=O)O)[As](C)(=O)C
StatusActive
ReferencesArsenolipids in marine oils and fats: A review of occurrence, chemistry and future research needs. Veronika Sele, Jens J. Sloth, Anne-Katrine Lundebye, Erik H. Larsen, Marc H. G. Berntssen, Heidi Amlund. Food Chemistry. Volume 133, Issue 3, 1 August 2012, Pages 618-630. DOI: /10.1016/j.foodchem.2012.02.004


https://www.sciencedirect.com/science/article/pii/S0308814612001677?via%3Dihub
Calculated physicochemical properties (?):
 Heavy Atoms25Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
417.51Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP7.34Molar
Refractivity
109.10