Dataset

Kaempferol-7-O-neohesperidoside

This MassBank record with Accession MSBNK-RIKEN-PR301898 contains the MS2 mass spectrum of Kaempferol-7-O-neohesperidoside with the InChIkey ZEJXENDZTYVXDP-CSJHBIPPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI Key ZEJXENDZTYVXDP-CSJHBIPPSA-N
Molecular Formula C27H30O15
Exact Mass 594.522 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-PR301898
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:03:02.792886
MetadataModified 2025-02-09T18:31:23.628354
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-4216405029 Mcule
ZINC000067902873 ZINC
29909747 eMolecules
35875951 eMolecules
60029633 NMRShiftDB
PD150479 ProbesDrugs
31921-42-3 ACToR
17353-03-6 ACToR
16555183 PubChem: Thomson Pharma
5483905 PubChem
LMPK12111871 LipidMaps
HMDB0304563 Human Metabolome Database
J287.018E Nikkaji
The data in this table is sourced from UniChem at EBI.