BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

alpha-lipoic acid

Graphical representations:

alpha-lipoic acid image

Molecular Formula: C8 H14 O2 S2

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)

canonical and isomeric SMILES: C1CSSC1CCCCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
5-(dithiolan-3-yl)pentanoic acid

PUBCHEM iupac TRADITIONAL NAME
5-(dithiolan-3-yl)valeric acid

PUBCHEM iupac CAS NAME
5-(3-dithiolanyl)pentanoic acid

PUBCHEM iupac SYSTEMATIC NAME
5-(1,2-dithiolan-3-yl)pentanoic acid

PubChem Substance (SID):   85165323   53789180   24899963
PubChem Compound (CID):   864
KEGG: Compound ID   D00086
CAS Registry IDs:   1077-28-7   62-46-4
PDB Chemical Component   LPA
Miscellaneous Databases and IDs:   Sigma-Aldrich T1395_SIGMA   ChEBI CHEBI:16494   ChemBank BSPBio_002835   BioCyc LIPOIC-ACID   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   Beilstein Handbook Reference 5-19-07-00237   ChemDB 3968792   NCGC NCGC00090872-01   NIST Chemistry WebBook 1386776134   MMCD cq_00491   MDL MFCD00005474

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.