Dataset

Kaempferol-3-O-robinoside-7-O-rhamnoside

This MassBank record with Accession MSBNK-RIKEN-PR302049 contains the MS2 mass spectrum of Kaempferol-3-O-robinoside-7-O-rhamnoside with the InChIkey PEFASEPMJYRQBW-HKWQTAEVSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key PEFASEPMJYRQBW-HKWQTAEVSA-N
Molecular Formula C33H40O19
Exact Mass 740.664 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-PR302049
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:38:39.283806
MetadataModified 2024-01-11T20:38:39.456321
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C10178 KEGG Ligand
35876007 eMolecules
10143145 eMolecules
5281693 PubChem
301-19-9 ACToR
60022347 NMRShiftDB
LMPK12111685 LipidMaps
PD124214 ProbesDrugs
75RT1VGM60 FDA SRS
HMDB0302847 Human Metabolome Database
J11.402B Nikkaji
SCHEMBL241939 SureChEMBL
MCULE-3777575843 Mcule
HY-N1346 MedChemExpress
8878 ChEBI
ZINC000085643559 ZINC
MTBLC8878 Metabolights
The data in this table is sourced from UniChem at EBI.