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