Dataset

Kaempferol-3-O-glucuronoside

This MassBank record with Accession MSBNK-RIKEN-PR303196 contains the MS2 mass spectrum of Kaempferol-3-O-glucuronoside with the InChIkey FNTJVYCFNVUBOL-ZUGPOPFOSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
SMILES O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
InChI Key FNTJVYCFNVUBOL-ZUGPOPFOSA-N
Molecular Formula C21H18O12
Exact Mass 462.363 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-RIKEN-PR303196
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:30:30.058147
MetadataModified 2025-02-09T18:31:07.655716
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL1280014 SureChEMBL
75721 ChEBI
PD156566 ProbesDrugs
60022545 NMRShiftDB
35875947 eMolecules
5318759 PubChem
22688-78-4 ACToR
LMPK12111843 LipidMaps
135675145 PubChem: Thomson Pharma
DTXSID90415745 EPA CompTox Dashboard
MCULE-8924308181 Mcule
HY-N7176 MedChemExpress
J94.446G Nikkaji
39199 Brenda
MTBLC75721 Metabolights
ZINC000031155995 ZINC
29909117 eMolecules
The data in this table is sourced from UniChem at EBI.