Dataset

isosakuranetin-7-O-rutinoside

This MassBank record with Accession MSBNK-RIKEN-PR302199 contains the MS2 mass spectrum of isosakuranetin-7-O-rutinoside with the InChIkey RMCRQBAILCLJGU-HIBKWJPLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,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]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
InChI Key RMCRQBAILCLJGU-HIBKWJPLSA-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-PR302199
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:57:57.845512
MetadataModified 2025-02-09T18:24:49.066986
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
16760075 PubChem
60022482 NMRShiftDB
PD080461 ProbesDrugs
14259-47-3 ACToR
SCHEMBL497764 SureChEMBL
157892 Brenda
CB7753710 ChemicalBook
ZINC000067903318 ZINC
LMPK12140337 LipidMaps
176179 ChEBI
J14.873C Nikkaji
HY-N2068 MedChemExpress
02Q5OS3TU3 FDA SRS
The data in this table is sourced from UniChem at EBI.