Dataset

Kaempferol 3-O-sophoroside

This MassBank record with Accession MSBNK-RIKEN-PR303429 contains the MS2 mass spectrum of Kaempferol 3-O-sophoroside with the InChIkey LKZDFKLGDGSGEO-UJECXLDQSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key LKZDFKLGDGSGEO-UJECXLDQSA-N
Molecular Formula C27H30O16
Exact Mass 610.521 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-PR303429
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:54.475128
MetadataModified 2024-01-11T20:43:54.640082
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C12634 KEGG Ligand
211581 Brenda
CB71307202 ChemicalBook
34680 Brenda
MTBLC31743 Metabolights
ZINC000004654810 ZINC
HY-N2055 MedChemExpress
J94.447E Nikkaji
249143 Brenda
HMDB0304696 Human Metabolome Database
31743 ChEBI
SCHEMBL6423194 SureChEMBL
5282155 PubChem
CHEMBL2032411 ChEMBL
3C1196Z645 FDA SRS
30373-88-7 ACToR
19895-95-5 ACToR
60022455 NMRShiftDB
PD158691 ProbesDrugs
The data in this table is sourced from UniChem at EBI.