Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000041
Common Name4-thiodimethylarsenobutanoic acid
Systematic Name4-thiodimethylarsenoyl butanoic acid
Synonymsthio-DMAB
Exact Mass
223.9852 (neutral)    Calculate m/z:
FormulaC6H13O2SAs
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
Alternative ClassesThia fatty acids[FA0113]
PubChem CID-
InChIKeyLPOQZCAOBCMROQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C6H13AsO2S/c1-7(2,10)5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
SMILESC(CCC(O)=O)[As](C)(=S)C
StatusActive
ReferencesArsenic Fatty Acids Are Human Urinary Metabolites of Arsenolipids Present in Cod Liver. Ernst Schmeisser, Alice Rumpler, Manfred Kollroser, Gerald Rechberger, Walter Goessler and Kevin A. Francesconi. Angewandte Chemie International Edition. Volume 45, Issue 1, December 16, 2005, pp. 150-154. https://doi.org/10.1002/anie.200502706


https://onlinelibrary.wiley.com/doi/full/10.1002/anie.200502706
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
167.73Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.25Molar
Refractivity
46.75