Dataset

Peonidin-3-O-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR302688 contains the MS2 mass spectrum of Peonidin-3-O-glucoside with the InChIkey ZZWPMFROUHHAKY-OUUKCGNVSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1
SMILES COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
InChI Key ZZWPMFROUHHAKY-OUUKCGNVSA-O
Molecular Formula [C22H23O11]+
Exact Mass 463.415 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-PR302688
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:40:22.895932
MetadataModified 2025-02-09T18:31:08.247826
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MTBLC74793 Metabolights
248236 Brenda
J291.386K Nikkaji
C12141 KEGG Ligand
CHEMBL1784263 ChEMBL
74793 ChEBI
443654 PubChem
68795-37-9 ACToR
46525391 PubChem: Thomson Pharma
60027949 NMRShiftDB
LMPK12010233 LipidMaps
PD070878 ProbesDrugs
HMDB0013689 Human Metabolome Database
23248 Brenda
77056 Brenda
13711 Brenda
132274 Brenda
ZINC000004102357 ZINC
The data in this table is sourced from UniChem at EBI.