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DL-Thioctic acid

View entire compound with spectra: 21 NMR, 6 FTIR, 1 Raman, and 9 MS (GC)

DL-Thioctic acid
SpectraBase Compound ID ENyuBP5IcCJ
InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
InChIKey AGBQKNBQESQNJD-UHFFFAOYSA-N
Mol Weight 206.32 g/mol
Molecular Formula C8H14O2S2
Exact Mass 206.043522 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID BjdWagDKHG3
Name alpha-Lipoic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 1077-28-7; 62-46-4
ChEBI ID 16494
Comments Saturated alpha-lipoic acid - Sigma-Aldrich Solvent CDCl3, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C8 H14 O2 S2
IUPAC Name 5-(dithiolan-3-yl)pentanoic acid; 5-(dithiolan-3-yl)valeric acid; 5-(3-dithiolanyl)pentanoic acid; 5-(1,2-dithiolan-3-yl)pentanoic acid
InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
InChIKey AGBQKNBQESQNJD-UHFFFAOYSA-N
KEGG Compound ID C00725
PubChem Compound ID 864
SMILES C1CSSC1CCCCC(=O)O
Source File Reference bmse000542