Dataset

DL-Thioctic acid

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01301 contains the MS2 mass spectrum of DL-Thioctic acid with the InChIkey AGBQKNBQESQNJD-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
SMILES	C1CSSC1CCCCC(=O)O
InChI Key	AGBQKNBQESQNJD-UHFFFAOYSA-N
Molecular Formula	C8H14O2S2
Exact Mass	206.044 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01301
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:21:25.943231
MetadataModified	2025-02-09T20:03:39.572153
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
56310579	PubChem: Drugs of the Future
CHEMBL33864	ChEMBL
16494	ChEBI
C00725	KEGG Ligand
224679	Brenda
DTXSID7025508	EPA CompTox Dashboard
10515	BindingDB
4732	DrugCentral
THIOCTATE	rxnorm
HMDB0251530	Human Metabolome Database
J38.321J	Nikkaji
HY-N0492	MedChemExpress
73Y7P0K73Y	FDA SRS
MCULE-1034910084	Mcule
10017746	NMRShiftDB
44090	Brenda
9157	Brenda
LSM-45889	LINCS
CB5180699	ChemicalBook
CB3186930	ChemicalBook
MTBLC16494	Metabolights
864	PubChem
PD000794	ProbesDrugs
57828-26-9	ACToR
1077-28-7	ACToR
SCHEMBL51065	SureChEMBL
15195655	PubChem: Thomson Pharma
524889	eMolecules
The data in this table is sourced from UniChem at EBI.