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

molecular Image
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

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