Dataset

Paeoniflorin

This MassBank record with Accession MSBNK-RIKEN-PR307377 contains the MS2 mass spectrum of Paeoniflorin with the InChIkey YKRGDOXKVOZESV-WRJNSLSBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
SMILES C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI Key YKRGDOXKVOZESV-WRJNSLSBSA-N
Molecular Formula C23H28O11
Exact Mass 480.163 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-PR307377
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:03:38.314200
MetadataModified 2025-02-09T18:31:46.445432
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15579795 PubChem: Thomson Pharma
16870606 PubChem: Thomson Pharma
21AIQ4EV64 FDA SRS
60026388 NMRShiftDB
PD011962 ProbesDrugs
CB1395723 ChemicalBook
74664 Brenda
ZINC000008234328 ZINC
SCHEMBL549033 SureChEMBL
442534 PubChem
C09959 KEGG Ligand
J39.219G Nikkaji
HY-N0293 MedChemExpress
DB16288 DrugBank
CHEMBL4303209 ChEMBL
7889 ChEBI
paeoniflorin Selleck
31430354 eMolecules
The data in this table is sourced from UniChem at EBI.