Dataset

Biochanin A

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00747 contains the MS2 mass spectrum of Biochanin A with the InChIkey WUADCCWRTIWANL-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
SMILES	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
InChI Key	WUADCCWRTIWANL-UHFFFAOYSA-N
Molecular Formula	C16H12O5
Exact Mass	284.068 g/mol

Data and Resources

Biochanin AHTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00747
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:17:19.641364
MetadataModified	2025-02-09T20:11:13.508417
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000018847037	ZINC
105595	Brenda
MTBLC17574	Metabolights
HMDB0002338	Human Metabolome Database
CB8474490	ChemicalBook
MCULE-6764919720	Mcule
481798	eMolecules
5280373	PubChem
60022417	NMRShiftDB
PD001613	ProbesDrugs
U13J6U390T	FDA SRS
14799798	PubChem: Thomson Pharma
SCHEMBL61258	SureChEMBL
Biochanin-A(4-Methylgenistein)	Selleck
491-80-5	ACToR
J11.761G	Nikkaji
DTXSID1022394	EPA CompTox Dashboard
IHAHIL	CCDC
LMPK12050229	LipidMaps
HY-14595	MedChemExpress
9461	BindingDB
1435	Brenda
DB15334	DrugBank
C00814	KEGG Ligand
49684192	PubChem: Drugs of the Future
CHEMBL131921	ChEMBL
QSO	PDBe
17574	ChEBI
2829	Guide to Pharmacology
The data in this table is sourced from UniChem at EBI.