Dataset

isorhamnetin-3-O-galactoside-6''-rhamnoside

This MassBank record with Accession MSBNK-RIKEN-PR303219 contains the MS2 mass spectrum of isorhamnetin-3-O-galactoside-6''-rhamnoside with the InChIkey UIDGLYUNOUKLBM-ZLADREHTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1
SMILES COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI Key UIDGLYUNOUKLBM-ZLADREHTSA-N
Molecular Formula C28H32O16
Exact Mass 624.548 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-PR303219
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:04.044023
MetadataModified 2024-01-11T20:42:04.206517
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000028539663 ZINC
DTXSID70148226 EPA CompTox Dashboard
MCULE-7404492106 Mcule
10489764 eMolecules
107740-46-5 ACToR
LMPK12112321 LipidMaps
60023941 NMRShiftDB
CHEMBL4536358 ChEMBL
5487249 PubChem
J379.787B Nikkaji
SCHEMBL15773535 SureChEMBL
The data in this table is sourced from UniChem at EBI.