Dataset

Allicin (not validated)

This MassBank record with Accession MSBNK-RIKEN-PR311159 contains the MS2 mass spectrum of Allicin (not validated) with the InChIkey JDLKFOPOAOFWQN-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
SMILES	O=S(CC=C)SCC=C
InChI Key	JDLKFOPOAOFWQN-UHFFFAOYSA-N
Molecular Formula	C6H10OS2
Exact Mass	162.275 g/mol

Data and Resources

Allicin (not validated)HTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR311159
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:19:26.054006
MetadataModified	2025-02-09T18:27:13.223027
MetadataPublished	2019-03-28
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
15194901	PubChem: Thomson Pharma
65036	PubChem
PD051824	ProbesDrugs
539-86-6	ACToR
60058638	NMRShiftDB
31240051	eMolecules
DB11780	DrugBank
HMDB0033963	Human Metabolome Database
CB8466037	ChemicalBook
MTBLC28411	Metabolights
6482	Brenda
SCHEMBL2920	SureChEMBL
DTXSID6043707	EPA CompTox Dashboard
J71.032F	Nikkaji
50240948	BindingDB
J816.011B	Nikkaji
HY-N0315	MedChemExpress
ALLICIN	clinicaltrials
3C39BY17Y6	FDA SRS
12014323	PubChem: Drugs of the Future
C07600	KEGG Ligand
CHEMBL359965	ChEMBL
28411	ChEBI
2419	Guide to Pharmacology
The data in this table is sourced from UniChem at EBI.