Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000032
Common Name16-dimethylarsinoyl-9Z-hexadecenoic acid
Systematic Name16-dimethylarsinoyl-9Z-hexadecenoic acid
Synonyms-
Exact Mass
374.1802 (neutral)    Calculate m/z:
FormulaC18H35O3As
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID-
InChIKeyFZOQEVBDCNSQIJ-HYXAFXHYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H35AsO3/c1-19(2,22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3
,5H,4,6-17H2,1-2H3,(H,20,21)/b5-3-
SMILESC(CCCCC/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. DOI: /10.1016/j.foodchem.2012.02.004


https://www.sciencedirect.com/science/article/pii/S0308814612001677?via%3Dihub
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
362.97Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.94Molar
Refractivity
95.16