Dataset

Ginkgolide B

This MassBank record with Accession MSBNK-RIKEN-PR303832 contains the MS2 mass spectrum of Ginkgolide B with the InChIkey SQOJOAFXDQDRGF-MMQTXUMRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1
SMILES C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O
InChI Key SQOJOAFXDQDRGF-MMQTXUMRSA-N
Molecular Formula C20H24O10
Exact Mass 424.402 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-PR303832
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:50.698807
MetadataModified 2024-01-11T20:43:50.856151
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL514432 ChEMBL
DB06744 DrugBank
29780773 eMolecules
35781216 eMolecules
50251276 BindingDB
ZINC000008552017 ZINC
DTXSID70873223 EPA CompTox Dashboard
CB3745566 ChemicalBook
159562 Brenda
FATYOO CCDC
MCULE-9606560699 Mcule
SCHEMBL12714280 SureChEMBL
14880482 PubChem: Thomson Pharma
PD008872 ProbesDrugs
14758435 PubChem: Thomson Pharma
6324617 PubChem
60022427 NMRShiftDB
The data in this table is sourced from UniChem at EBI.