Dataset

Cyanidin 3-(2G-glucosylrutinoside)

This MassBank record with Accession MSBNK-RIKEN-PR303783 contains the MS2 mass spectrum of Cyanidin 3-(2G-glucosylrutinoside) with the InChIkey MSUVUDCULKNUJL-UHFFFAOYSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1
SMILES CC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Key MSUVUDCULKNUJL-UHFFFAOYSA-O
Molecular Formula [C33H41O20]+
Exact Mass 757.671 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-PR303783
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:29.758489
MetadataModified 2024-01-11T20:39:29.939238
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60026940 NMRShiftDB
56671053 PubChem
169588 ChEBI
HMDB0037988 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.