Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01130001
Common NameLipoic acid (W)
Systematic Name1,2-dithiolane-3R-pentanoic acid
SynonymsR-Lipoic acid
Exact Mass
206.0435 (neutral)    Calculate m/z:
FormulaC8H14O2S2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassThia fatty acids [FA0113]
Alternative ClassesCarbocyclic fatty acids[FA0114]
PubChem CID6112
KEGG IDC00725
HMDB IDHMDB0001451
CHEBI ID16494
InChIKeyAGBQKNBQESQNJD-SSDOTTSWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
SMILESOC(CCCC[C@@]1([H])SSCC1)=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
186.56Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.36Molar
Refractivity
55.56