Structure Database (LMSD)

As S O OH
Common Name
4-thiodimethylarsenobutanoic acid
Systematic Name
4-thiodimethylarsenoyl butanoic acid
Synonyms
  • thio-DMAB
LM ID
LMFA00000041
Formula
C6H13O2SAs
Exact Mass
Calculate m/z
223.985223
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Other Fatty Acyls [FA00]
Fatty Acids and Conjugates [FA01]
Thia fatty acids [FA0113]

String Representations

InChiKey (Click to copy)
LPOQZCAOBCMROQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H13AsO2S/c1-7(2,10)5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
SMILES (Click to copy)
C(CCC(O)=O)[As](C)(=S)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Arsenic fatty acids are human urinary metabolites of arsenolipids present in cod liver.,
Angew Chem Int Ed Engl, 2005
Pubmed ID: 16307462

Other Databases

CHEBI ID
186149
PubChem CID
86091224

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 167.73
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.25
Molar Refractivity 46.75

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Updated at
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