Dataset

Plantaginin

This MassBank record with Accession MSBNK-RIKEN-PR303692 contains the MS2 mass spectrum of Plantaginin with the InChIkey VUGRLRAUZWGZJP-IAAKTDFRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key VUGRLRAUZWGZJP-IAAKTDFRSA-N
Molecular Formula C21H20O11
Exact Mass 448.380 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-PR303692
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:19.447536
MetadataModified 2024-01-11T20:43:19.594215
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5320623 PubChem
SCHEMBL6238317 SureChEMBL
CHEMBL2312739 ChEMBL
60027408 NMRShiftDB
LMPK12111109 LipidMaps
J510.510B Nikkaji
MTBLC80895 Metabolights
ZINC000033833335 ZINC
80895 ChEBI
C17056 KEGG Ligand
The data in this table is sourced from UniChem at EBI.