Dataset

Kaempferol-3-O-glucoside

This MassBank record with Accession MSBNK-BS-BS003480 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-BS003480
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:55.248409
MetadataModified 2024-01-11T12:36:55.424209
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HY-N0015 MedChemExpress
LMPK12111725 LipidMaps
MCULE-5200434087 Mcule
ZINC000004102435 ZINC
60005543 NMRShiftDB
APM8UQ3Z9O FDA SRS
J12.462A Nikkaji
SCHEMBL23897 SureChEMBL
CHEMBL233930 ChEMBL
30200 ChEBI
C12249 KEGG Ligand
12015893 PubChem: Drugs of the Future
29781636 eMolecules
1935883 eMolecules
5282102 PubChem
PD063634 ProbesDrugs
14983634 PubChem: Thomson Pharma
14833174 PubChem: Thomson Pharma
480-10-4 ACToR
CB3732744 ChemicalBook
124774 Brenda
143457 Brenda
211309 Brenda
151393 Brenda
11527 Brenda
9190 Brenda
MTBLC30200 Metabolights
HMDB0037429 Human Metabolome Database
MolPort-001-740-346 MolPort
226182 BindingDB
78818 Brenda
The data in this table is sourced from UniChem at EBI.