Dataset

3-Rha-7-Rha Quercetin (NMR)

This MassBank record with Accession MSBNK-BS-BS001027 contains the MS mass spectrum of 3-Rha-7-Rha Quercetin (NMR) with the InChIkey GXLQUHPXGLZNGE-BJBZVNFPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
SMILES O=C1C2=C(OC(=C1O[C@@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O)O)C)C4=CC(=C(C=C4)O)O)C=C(C=C2O)O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C
InChI Key GXLQUHPXGLZNGE-BJBZVNFPSA-N
Molecular Formula C27H30O15
Exact Mass 594.159 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-BS-BS001027
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:38:23.323172
MetadataModified 2024-01-11T12:38:23.515370
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15953752 PubChem
133245 ChEBI
MCULE-2569030613 Mcule
ZINC000059402085 ZINC
J640.376J Nikkaji
22425311 PubChem: Thomson Pharma
60024832 NMRShiftDB
LMPK12112200 LipidMaps
25721221 eMolecules
The data in this table is sourced from UniChem at EBI.