Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000034
Common Name13-dimethylarsinoyl-tridecanoic acid
Systematic Name13-dimethylarsinoyl-tridecanoic acid
Synonyms-
Exact Mass
334.1489 (neutral)    Calculate m/z:
FormulaC15H31O3As
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID-
InChIKeyATYBQUGNOSSSRP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H31AsO3/c1-16(2,19)14-12-10-8-6-4-3-5-7-9-11-13-15(17)18/h3-14H2,1-2
H3,(H,17,18)
SMILESC(CCCCCCCCCCCC(=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 Atoms19Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
313.71Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.00Molar
Refractivity
81.40