Dataset

Catechin gallate

This MassBank record with Accession MSBNK-BS-BS003895 contains the MS2 mass spectrum of Catechin gallate with the InChIkey LSHVYAFMTMFKBA-CTNGQTDRSA-N.

Chemical Info

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

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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-BS-BS003895
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:36:00.996694
MetadataModified	2024-01-11T12:36:01.159565
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.