Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Alpha-lipoic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C8H14O2S2

Natural Isotopic Abundance Mass: 206.32556

Mono-Isotopic Molecular Masses:

  • C12N14: 206.0435210736
  • C13N14: 214.070359776
  • C12N15: 206.0435210736
  • C13N15: 214.070359776

InChI string: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1

PubChem Compound (CID): 864
CAS Registry number: 1077-28-7 62-46-4
Sigma-Aldrich: T1395_SIGMA
ChEBI: CHEBI:16494
ChemBank: BSPBio_002835
ChemIDplus: 001077287
ChemSpider: 13845409
EINECS: 214-071-2
NIAID: 030563
Comparative Toxicogenomics Database: D008063
DTP/NCI: 90788
EPA DSSTox: 34047
BindingDB: 10515
NINDS Approved Drug Screening Program: 01503941
KEGG Compound ID: D00086
Beilstein Handbook Reference: 5-19-07-00237
ChemDB: 3968792
NCGC: NCGC00090872-01
NIST Chemistry WebBook: 1386776134
MMCD: cq_00491
MDL: MFCD00005474
PDB Compound ID: LPA

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,