Dataset

(-)-Epicatechin

This MassBank record with Accession MSBNK-Fiocruz-FIO00071 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-FIO00071
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:37:42.671826
MetadataModified	2024-01-11T16:37:42.879203
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
504042	eMolecules
72276	PubChem
15492548	PubChem: Thomson Pharma
60021291	NMRShiftDB
PD002152	ProbesDrugs
L-EPICATECHIN	clinicaltrials
90	ChEBI
34PHS7TU43	FDA SRS
LSM-20956	LINCS
2545-08-6	ACToR
COWHUR	CCDC
28E	PDBe
J21.603H	Nikkaji
SCHEMBL19412	SureChEMBL
30120	Brenda
42738	Brenda
1846	Brenda
CB0454852	ChemicalBook
DB12039	DrugBank
HMDB0001871	Human Metabolome Database
93808	Brenda
LMPK12020003	LipidMaps
23417	BindingDB
ZINC000000119988	ZINC
MCULE-8775451204	Mcule
(-)-EPICATECHIN	clinicaltrials
DTXSID4045133	EPA CompTox Dashboard
HY-N0001	MedChemExpress
23425	Brenda
224987	Brenda
The data in this table is sourced from UniChem at EBI.