Dataset

Catechin gallate

This MassBank record with Accession MSBNK-BS-BS003891 contains the MS2 mass spectrum of Catechin gallate with the InChIkey LSHVYAFMTMFKBA-CTNGQTDRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
SMILES C1([C@]([H])([C@@]([H])(OC2=C(C(=C(C(=C21)O[H])[H])O[H])[H])C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])OC(=O)C4=C(C(=C(C(=C4[H])O[H])O[H])O[H])[H])([H])[H]
InChI Key LSHVYAFMTMFKBA-CTNGQTDRSA-N
Molecular Formula C22H18O10
Exact Mass 442.090 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-BS003891
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:54.752814
MetadataModified 2024-01-11T12:33:54.927932
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL129451 ChEMBL
50086913 PubChem: Drugs of the Future
535664 eMolecules
OZIDIL CCDC
ZINC000008681494 ZINC
LMPK12020091 LipidMaps
DTXSID70156528 EPA CompTox Dashboard
HY-N0356 MedChemExpress
50135169 BindingDB
17785 Brenda
MTBLC76131 Metabolights
HMDB0029255 Human Metabolome Database
CB6476036 ChemicalBook
37496 Brenda
SCHEMBL4639342 SureChEMBL
J362.848E Nikkaji
76131 ChEBI
0KT1FO6VO6 FDA SRS
6419835 PubChem
60028504 NMRShiftDB
14759429 PubChem: Thomson Pharma
PD041723 ProbesDrugs
The data in this table is sourced from UniChem at EBI.