Dataset

3',4',7-Trihydroxyisoflavone

This MassBank record with Accession MSBNK-BS-BS003735 contains the MS2 mass spectrum of 3',4',7-Trihydroxyisoflavone with the InChIkey DDKGKOOLFLYZDL-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
SMILES	C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[H])O[H])[H])[H])[H])[H])O[H])O[H])[H])[H]
InChI Key	DDKGKOOLFLYZDL-UHFFFAOYSA-N
Molecular Formula	C15H10O5
Exact Mass	270.053 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003735
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:53.814093
MetadataModified	2024-01-11T12:35:53.960367
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
47X	PDBe
CHEMBL13486	ChEMBL
C14313	KEGG Ligand
LMPK12050055	LipidMaps
ZINC000000391976	ZINC
DTXSID3022451	EPA CompTox Dashboard
T08Y239E7Y	FDA SRS
225164	Brenda
J91.438J	Nikkaji
50095997	BindingDB
485-63-2	ACToR
PD057176	ProbesDrugs
60030489	NMRShiftDB
5284648	PubChem
15197342	PubChem: Thomson Pharma
50399	ChEBI
SCHEMBL73012	SureChEMBL
MCULE-7951276168	Mcule
56865	Brenda
9985	Guide to Pharmacology
HMDB0041655	Human Metabolome Database
57807	Brenda
23230	Brenda
CB6692799	ChemicalBook
78348	Brenda
MTBLC50399	Metabolights
532752	eMolecules
The data in this table is sourced from UniChem at EBI.