Dataset

Gentiopicroside

This MassBank record with Accession MSBNK-RIKEN-PR303524 contains the MS2 mass spectrum of Gentiopicroside with the InChIkey DUAGQYUORDTXOR-GPQRQXLASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key DUAGQYUORDTXOR-GPQRQXLASA-N
Molecular Formula C16H20O9
Exact Mass 356.327 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-PR303524
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:54:14.845896
MetadataModified 2025-02-09T18:22:53.543254
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5321 ChEBI
247519 Brenda
J40.726G Nikkaji
LMPR0102070009 LipidMaps
HY-N0494 MedChemExpress
CIVDAM CCDC
C09782 KEGG Ligand
CHEMBL508320 ChEMBL
ZINC000004098340 ZINC
DTXSID40878043 EPA CompTox Dashboard
CB7110834 ChemicalBook
88708 PubChem
60023019 NMRShiftDB
85094078 PubChem: Thomson Pharma
0WE09Z21RC FDA SRS
SCHEMBL154304 SureChEMBL
PD039996 ProbesDrugs
The data in this table is sourced from UniChem at EBI.