Dataset

Pelargonidin-3,5-di-beta-D-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR302266 contains the MS2 mass spectrum of Pelargonidin-3,5-di-beta-D-glucoside with the InChIkey SLCKJKWFULXZBD-ZOTFFYTFSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key SLCKJKWFULXZBD-ZOTFFYTFSA-O
Molecular Formula [C27H31O15]+
Exact Mass 595.530 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-PR302266
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:56.796781
MetadataModified 2025-02-09T17:58:37.883570
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C08725 KEGG Ligand
HMDB0033681 Human Metabolome Database
J238.029C Nikkaji
133365 ChEBI
441772 PubChem
60028199 NMRShiftDB
LMPK12010015 LipidMaps
89370 Brenda
89371 Brenda
41209 Brenda
ZINC000004097757 ZINC
MTBLC133365 Metabolights
The data in this table is sourced from UniChem at EBI.