Dataset

3',4',7-Trihydroxyisoflavone

This MassBank record with Accession MSBNK-BS-BS003733 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-BS003733
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:40.590959
MetadataModified	2024-01-11T12:35:40.768204
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL13486	ChEMBL
C14313	KEGG Ligand
47X	PDBe
532752	eMolecules
60030489	NMRShiftDB
5284648	PubChem
PD057176	ProbesDrugs
15197342	PubChem: Thomson Pharma
485-63-2	ACToR
CB6692799	ChemicalBook
MTBLC50399	Metabolights
78348	Brenda
57807	Brenda
HMDB0041655	Human Metabolome Database
23230	Brenda
MolPort-003-850-715	MolPort
9985	Guide to Pharmacology
56865	Brenda
T08Y239E7Y	FDA SRS
225164	Brenda
ZINC000000391976	ZINC
LMPK12050055	LipidMaps
DTXSID3022451	EPA CompTox Dashboard
SCHEMBL73012	SureChEMBL
50399	ChEBI
50095997	BindingDB
MCULE-7951276168	Mcule
J91.438J	Nikkaji
The data in this table is sourced from UniChem at EBI.