Dataset

Cyanidin-3-O-rutinoside

This MassBank record with Accession MSBNK-RIKEN-PR302331 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-PR302331
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:56.403120
MetadataModified 2024-01-11T20:42:56.553362
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C08620 KEGG Ligand
28064 ChEBI
CHEMBL505251 ChEMBL
KERACYANIN DailyMed
ZINC000004097715 ZINC
3975 DrugCentral
KERACYANIN rxnorm
LMPK12010452 LipidMaps
41206 Brenda
HMDB0031458 Human Metabolome Database
173277 Brenda
89341 Brenda
23171 Brenda
173289 Brenda
157326 Brenda
92976 Brenda
173274 Brenda
185250 Brenda
14813654 PubChem: Thomson Pharma
441674 PubChem
60026934 NMRShiftDB
OR49FC491X FDA SRS
28338-59-2 ACToR
PD072122 ProbesDrugs
SCHEMBL410529 SureChEMBL
J221.256K Nikkaji
The data in this table is sourced from UniChem at EBI.