Dataset

isosakuranetin-7-O-neohesperidoside

This MassBank record with Accession MSBNK-RIKEN-PR302130 contains the MS2 mass spectrum of isosakuranetin-7-O-neohesperidoside with the InChIkey NLAWPKPYBMEWIR-SKYQDXIQSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
InChI Key NLAWPKPYBMEWIR-SKYQDXIQSA-N
Molecular Formula C28H34O14
Exact Mass 594.566 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-PR302130
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:31:16.163564
MetadataModified 2025-02-09T18:33:41.349556
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J241.355H Nikkaji
8MUY4P95B4 FDA SRS
HY-N2258 MedChemExpress
LMPK12140333 LipidMaps
C09830 KEGG Ligand
CHEMBL451050 ChEMBL
66773 ChEBI
442456 PubChem
60022483 NMRShiftDB
14941-08-3 ACToR
PD088115 ProbesDrugs
MTBLC66773 Metabolights
ZINC000008234320 ZINC
SCHEMBL123069 SureChEMBL
The data in this table is sourced from UniChem at EBI.