Dataset

Eriodictyol-7-O-rutinoside

This MassBank record with Accession MSBNK-RIKEN-PR302538 contains the MS2 mass spectrum of Eriodictyol-7-O-rutinoside with the InChIkey OMQADRGFMLGFJF-MNPJBKLOSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key OMQADRGFMLGFJF-MNPJBKLOSA-N
Molecular Formula C27H32O15
Exact Mass 596.538 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-PR302538
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:25:31.778739
MetadataModified 2025-02-09T18:28:22.263158
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL750974 SureChEMBL
AS293HR5XQ FDA SRS
83489 PubChem
CB0319669 ChemicalBook
156872 Brenda
ZINC000008234294 ZINC
14789259 PubChem: Thomson Pharma
CHEMBL2165586 ChEMBL
60022481 NMRShiftDB
PD087909 ProbesDrugs
510334 eMolecules
J317.894C Nikkaji
HY-N0636 MedChemExpress
50462417 BindingDB
28709 ChEBI
C09732 KEGG Ligand
The data in this table is sourced from UniChem at EBI.