Dataset

Cyanidin-3,5-di-O-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR302895 contains the MS2 mass spectrum of Cyanidin-3,5-di-O-glucoside with the InChIkey RDFLLVCQYHQOBU-ZOTFFYTFSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/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=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key RDFLLVCQYHQOBU-ZOTFFYTFSA-O
Molecular Formula [C27H31O16]+
Exact Mass 611.529 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-PR302895
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:03:12.573853
MetadataModified 2025-02-09T18:31:27.696944
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
441688 PubChem
20905-74-2 ACToR
15169473 PubChem: Thomson Pharma
60026746 NMRShiftDB
LMPK12010113 LipidMaps
SCHEMBL6138846 SureChEMBL
CHEMBL2425137 ChEMBL
18588 Brenda
89340 Brenda
157325 Brenda
8950 Brenda
2U0001Z916 FDA SRS
210545 Brenda
90180 Brenda
43945 Brenda
20203 Brenda
ZINC000004097727 ZINC
MTBLC3978 Metabolights
J293.481G Nikkaji
HMDB0304306 Human Metabolome Database
50005093 BindingDB
DTXSID70331611 EPA CompTox Dashboard
3978 ChEBI
C08639 KEGG Ligand
The data in this table is sourced from UniChem at EBI.