| SpectraBase Spectrum ID |
2SfSJJTOFRz |
| 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 |
