Dataset

(-)-Epicatechin

This MassBank record with Accession MSBNK-Fiocruz-FIO00072 contains the MS2 mass spectrum of (-)-Epicatechin with the InChIkey PFTAWBLQPZVEMU-UKRRQHHQSA-N.

Chemical Info

InChI	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
SMILES	Oc(c3)c(O)cc(c3)[C@@H](O1)[C@H](O)Cc(c(O)2)c(cc(O)c2)1
InChI Key	PFTAWBLQPZVEMU-UKRRQHHQSA-N
Molecular Formula	C15H14O6
Exact Mass	290.079 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00072
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:35:42.711045
MetadataModified	2024-01-11T16:35:42.904038
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
12013810	PubChem: Drugs of the Future
CHEMBL583912	ChEMBL
C09727	KEGG Ligand
23417	BindingDB
DTXSID4045133	EPA CompTox Dashboard
LMPK12020003	LipidMaps
23425	Brenda
ZINC000000119988	ZINC
MCULE-8775451204	Mcule
224987	Brenda
COWHUR	CCDC
J21.603H	Nikkaji
(-)-EPICATECHIN	clinicaltrials
HY-N0001	MedChemExpress
93808	Brenda
DB12039	DrugBank
HMDB0001871	Human Metabolome Database
CB0454852	ChemicalBook
30120	Brenda
42738	Brenda
1846	Brenda
15492548	PubChem: Thomson Pharma
60021291	NMRShiftDB
PD002152	ProbesDrugs
L-EPICATECHIN	clinicaltrials
34PHS7TU43	FDA SRS
LSM-20956	LINCS
2545-08-6	ACToR
90	ChEBI
SCHEMBL19412	SureChEMBL
72276	PubChem
28E	PDBe
504042	eMolecules
The data in this table is sourced from UniChem at EBI.