Dataset

Swertiamarin

This MassBank record with Accession MSBNK-RIKEN-PR303773 contains the MS2 mass spectrum of Swertiamarin with the InChIkey HEYZWPRKKUGDCR-QBXMEVCASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key HEYZWPRKKUGDCR-QBXMEVCASA-N
Molecular Formula C16H22O10
Exact Mass 374.342 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-PR303773
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:32:57.779268
MetadataModified 2025-02-09T18:24:19.864167
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C09800 KEGG Ligand
CHEMBL456138 ChEMBL
J10.346B Nikkaji
HY-N0807 MedChemExpress
9370 ChEBI
DTXSID50169676 EPA CompTox Dashboard
MCULE-9237406498 Mcule
60032782 NMRShiftDB
17388-39-5 ACToR
SCHEMBL422560 SureChEMBL
PD087166 ProbesDrugs
10142869 eMolecules
CB6470993 ChemicalBook
ZINC000004098354 ZINC
442435 PubChem
4038595T7Y FDA SRS
The data in this table is sourced from UniChem at EBI.