Dataset

Bergapten

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80817 contains the MS mass spectrum of Bergapten with the InChIkey BGEBZHIAGXMEMV-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
SMILES	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI Key	BGEBZHIAGXMEMV-UHFFFAOYSA-N
Molecular Formula	C12H8O4
Exact Mass	216.042 g/mol

Data and Resources

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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-BML80817
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:28:10.915212
MetadataModified	2024-01-11T22:28:11.079376
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL24171	ChEMBL
C01557	KEGG Ligand
HY-N0370	MedChemExpress
50067880	BindingDB
5-METHOXYPSORALEN	rxnorm
BERGAPTEN	clinicaltrials
5-METHOXYPSORALEN	clinicaltrials
ARARIW	CCDC
J12.563F	Nikkaji
246015	Brenda
3021	DrugCentral
DTXSID1025560	EPA CompTox Dashboard
ZINC000000057731	ZINC
PD002008	ProbesDrugs
4FVK84C92X	FDA SRS
18293	ChEBI
15220326	PubChem: Thomson Pharma
SCHEMBL50066	SureChEMBL
484-20-8	ACToR
LSM-20001	LINCS
2355	PubChem
10025008	NMRShiftDB
MCULE-7768334865	Mcule
DB12216	DrugBank
162452	Brenda
CB7125968	ChemicalBook
18293	Rhea
36374	Brenda
MTBLC18293	Metabolights
HMDB0030637	Human Metabolome Database
29806	Brenda
493895	eMolecules
The data in this table is sourced from UniChem at EBI.