Dataset

Baic-7-GlcA, Baicalin, baicalein-7-O-glucuronide, Baicalein 7beta-D-Glucopyranosiduronate

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS041511 contains the MS2 mass spectrum of Baic-7-GlcA, Baicalin, baicalein-7-O-glucuronide, Baicalein 7beta-D-Glucopyranosiduronate with the InChIkey IKIIZLYTISPENI-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)
SMILES C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
InChI Key IKIIZLYTISPENI-UHFFFAOYSA-N
Molecular Formula C21H18O11
Exact Mass 446.364 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS041511
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:38:06.040886
MetadataModified 2025-02-09T19:06:24.491666
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
29936903 eMolecules
3807559 PubChem
182307 ChEBI
PD046124 ProbesDrugs
70128150 NMRShiftDB
MCULE-1745250595 Mcule
SCHEMBL12420442 SureChEMBL
CHEMBL1447301 ChEMBL
55 BindingDB
The data in this table is sourced from UniChem at EBI.