Dataset

7-Glu Chrysoeriol (NMR)

This MassBank record with Accession MSBNK-BS-BS001167 contains the MS mass spectrum of 7-Glu Chrysoeriol (NMR) with the InChIkey GAMYVSCDDLXAQW-MIUGBVLSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
SMILES C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C(=C3)OC)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
InChI Key GAMYVSCDDLXAQW-MIUGBVLSSA-N
Molecular Formula C22H22O11
Exact Mass 462.116 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-BS-BS001167
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:40.521334
MetadataModified 2024-01-11T12:33:40.682834
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL486391 ChEMBL
11294177 PubChem
60020324 NMRShiftDB
16381841 PubChem: Thomson Pharma
19993-32-9 ACToR
LMPK12110770 LipidMaps
MolPort-044-754-174 MolPort
CB32468399 ChemicalBook
ZINC000045495236 ZINC
HY-N6023 MedChemExpress
J410.291F Nikkaji
The data in this table is sourced from UniChem at EBI.