Dataset

Epigallocatechin

This MassBank record with Accession MSBNK-BS-BS003949 contains the MS2 mass spectrum of Epigallocatechin with the InChIkey XMOCLSLCDHWDHP-IUODEOHRSA-N.

Chemical Info

InChI	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
SMILES	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
InChI Key	XMOCLSLCDHWDHP-IUODEOHRSA-N
Molecular Formula	C15H14O7
Exact Mass	306.074 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-BS003949
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:53.318908
MetadataModified	2024-01-11T12:35:53.475389
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HY-N0225	MedChemExpress
224988	Brenda
DB03823	DrugBank
LMPK12020004	LipidMaps
50187665	BindingDB
CB2757768	ChemicalBook
DTXSID40891550	EPA CompTox Dashboard
HMDB0038361	Human Metabolome Database
ZINC000003870336	ZINC
2241	Brenda
111988	Brenda
MTBLC42255	Metabolights
2229	Brenda
476865	eMolecules
72277	PubChem
7Z197MG6QL	FDA SRS
PD002159	ProbesDrugs
60021305	NMRShiftDB
LSM-20967	LINCS
16037106	PubChem: Thomson Pharma
970-74-1	ACToR
2545-09-7	ACToR
14874045	PubChem: Thomson Pharma
IQEQOM	CCDC
42255	ChEBI
SCHEMBL19553	SureChEMBL
J277.681B	Nikkaji
CHEMBL47386	ChEMBL
EGT	PDBe
C12136	KEGG Ligand
50086908	PubChem: Drugs of the Future
The data in this table is sourced from UniChem at EBI.