Dataset

Cyanidin-3-O-rutinoside

This MassBank record with Accession MSBNK-RIKEN-PR302337 contains the MS2 mass spectrum of Cyanidin-3-O-rutinoside with the InChIkey USNPULRDBDVJAO-FXCAAIILSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=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 USNPULRDBDVJAO-FXCAAIILSA-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-PR302337
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:09:48.678231
MetadataModified 2025-02-09T18:25:31.742649
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C08620 KEGG Ligand
28064 ChEBI
CHEMBL505251 ChEMBL
J221.256K Nikkaji
3975 DrugCentral
KERACYANIN DailyMed
KERACYANIN rxnorm
LMPK12010452 LipidMaps
ZINC000004097715 ZINC
HMDB0031458 Human Metabolome Database
185250 Brenda
173277 Brenda
173274 Brenda
23171 Brenda
41206 Brenda
173289 Brenda
157326 Brenda
92976 Brenda
89341 Brenda
SCHEMBL410529 SureChEMBL
14813654 PubChem: Thomson Pharma
441674 PubChem
60026934 NMRShiftDB
OR49FC491X FDA SRS
28338-59-2 ACToR
PD072122 ProbesDrugs
The data in this table is sourced from UniChem at EBI.