Dataset

Liquiritin

This MassBank record with Accession MSBNK-RIKEN-PR303644 contains the MS2 mass spectrum of Liquiritin with the InChIkey DEMKZLAVQYISIA-ZRWXNEIDSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
SMILES OC[C@H]1O[C@@H](OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key DEMKZLAVQYISIA-ZRWXNEIDSA-N
Molecular Formula C21H22O9
Exact Mass 418.398 g/mol

Data and Resources

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-PR303644
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:49:43.415536
MetadataModified 2025-02-09T18:29:44.599885
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL511995 ChEMBL
C16989 KEGG Ligand
80845 ChEBI
J22.605J Nikkaji
50479044 BindingDB
DTXSID40203619 EPA CompTox Dashboard
HY-N0376 MedChemExpress
MTBLC80845 Metabolights
ZINC000008829785 ZINC
77985 Brenda
CB3506987 ChemicalBook
15080767 PubChem: Thomson Pharma
503737 PubChem
60022848 NMRShiftDB
100483-53-2 ACToR
T0O79T74CD FDA SRS
551-15-5 ACToR
PD087251 ProbesDrugs
The data in this table is sourced from UniChem at EBI.