Dataset

Coumestrol

This MassBank record with Accession MSBNK-BS-BS003253 contains the MS2 mass spectrum of Coumestrol with the InChIkey ZZIALNLLNHEQPJ-UHFFFAOYSA-N.

InChI	InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
SMILES	C1(=C(C2=C(C(=C1O[H])[H])OC3=C2C(=O)OC4=C3C(=C(C(=C4[H])O[H])[H])[H])[H])[H]
InChI Key	ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Molecular Formula	C15H8O5
Exact Mass	268.037 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003253
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:34:12.236103
MetadataModified	2024-01-11T12:34:12.405014
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL30707	ChEMBL
494166	eMolecules
60015787	NMRShiftDB
5281707	PubChem
14799191	PubChem: Thomson Pharma
3908	ChEBI
479-13-0	ACToR
LSM-4202	LINCS
CUE	PDBe
PD011436	ProbesDrugs
MolPort-003-846-031	MolPort
C10205	KEGG Ligand
V7NW98OB34	FDA SRS
CB2339816	ChemicalBook
MTBLC3908	Metabolights
97665	Brenda
6501	Brenda
HMDB0002326	Human Metabolome Database
23451	BindingDB
J9.392K	Nikkaji
SCHEMBL22012	SureChEMBL
DTXSID6022399	EPA CompTox Dashboard
ZINC000000001219	ZINC
LMPK12090018	LipidMaps
HY-N2335	MedChemExpress
The data in this table is sourced from UniChem at EBI.