Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000031
Common Name17-dimethylarsinoyl-9Z-heptadecenoic acid
Systematic Name17-dimethylarsinoyl-9Z-heptadecenoic acid
Synonyms-
Exact Mass
388.1959 (neutral)    Calculate m/z:
FormulaC19H37O3As
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID-
InChIKeyQLUKWCNWKNZIQN-ARJAWSKDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H37AsO3/c1-20(2,23)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(21)22
/h3-4H,5-18H2,1-2H3,(H,21,22)/b4-3-
SMILESC(CCCCCC/C=C\CCCCCCCC(=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. https://doi.org/10.1016/j.foodchem.2012.02.004


https://www.sciencedirect.com/science/article/pii/S0308814612001677?via%3Dihub
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
380.27Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.33Molar
Refractivity
99.77