Dataset

isorhamnetin-3-O-rutinoside

This MassBank record with Accession MSBNK-RIKEN-PR301914 contains the MS2 mass spectrum of isorhamnetin-3-O-rutinoside with the InChIkey UIDGLYUNOUKLBM-GEBJFKNCSA-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-GEBJFKNCSA-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-PR301914
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:21.872463
MetadataModified 2024-01-11T20:39:22.035151
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL258394 ChEMBL
DTXSID00209157 EPA CompTox Dashboard
HY-N0649 MedChemExpress
ZINC000004349406 ZINC
5481663 PubChem
201853 Brenda
60021933 NMRShiftDB
15409791 PubChem: Thomson Pharma
145096 ChEBI
PD088035 ProbesDrugs
J16.152G Nikkaji
N4AX11L1TF FDA SRS
SCHEMBL7167500 SureChEMBL
248241 Brenda
The data in this table is sourced from UniChem at EBI.