Dataset

Kaempferol-3-Glucuronide

This MassBank record with Accession MSBNK-RIKEN-PR101022 contains the MS2 mass spectrum of Kaempferol-3-Glucuronide 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 Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C(O)=O)3)C(=O)c(c(O)2)c(cc(O)c2)1
InChI Key FNTJVYCFNVUBOL-ZUGPOPFOSA-N
Molecular Formula C21H18O12
Exact Mass 462.080 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR101022
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:03:03.870118
MetadataModified 2025-02-09T18:08:38.601390
MetadataPublished 2016-01-19
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.