Dataset

Kaempferol-3-O-glucoside

This MassBank record with Accession MSBNK-BS-BS003478 contains the MS2 mass spectrum of Kaempferol-3-O-glucoside with the InChIkey JPUKWEQWGBDDQB-QSOFNFLRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])OC4(C(C(C(C(O4)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])[H])[H])O[H])[H])[H]
InChI Key JPUKWEQWGBDDQB-QSOFNFLRSA-N
Molecular Formula C21H20O11
Exact Mass 448.101 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-BS003478
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:36.102164
MetadataModified 2024-01-11T12:33:36.273629
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
30200 ChEBI
C12249 KEGG Ligand
12015893 PubChem: Drugs of the Future
CHEMBL233930 ChEMBL
1935883 eMolecules
29781636 eMolecules
60005543 NMRShiftDB
LMPK12111725 LipidMaps
ZINC000004102435 ZINC
MCULE-5200434087 Mcule
HY-N0015 MedChemExpress
78818 Brenda
11527 Brenda
211309 Brenda
CB3732744 ChemicalBook
226182 BindingDB
HMDB0037429 Human Metabolome Database
MTBLC30200 Metabolights
9190 Brenda
151393 Brenda
143457 Brenda
124774 Brenda
5282102 PubChem
PD063634 ProbesDrugs
14983634 PubChem: Thomson Pharma
14833174 PubChem: Thomson Pharma
480-10-4 ACToR
J12.462A Nikkaji
SCHEMBL23897 SureChEMBL
APM8UQ3Z9O FDA SRS
The data in this table is sourced from UniChem at EBI.