Dataset

Afzelin

This MassBank record with Accession MSBNK-Fiocruz-FIO00767 contains the MS2 mass spectrum of Afzelin with the InChIkey SOSLMHZOJATCCP-AEIZVZFYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
SMILES Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1
InChI Key SOSLMHZOJATCCP-AEIZVZFYSA-N
Molecular Formula C21H20O10
Exact Mass 432.106 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00767
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:42:17.326406
MetadataModified 2024-01-11T16:42:17.490669
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL240528 ChEMBL
C16911 KEGG Ligand
6854804 eMolecules
CB6321426 ChemicalBook
AFE PDBe
MTBLC80790 Metabolights
MCULE-1968715677 Mcule
HY-N1441 MedChemExpress
ZINC000015657732 ZINC
5M86W1YH7O FDA SRS
DTXSID50197459 EPA CompTox Dashboard
482-39-3 ACToR
5316673 PubChem
15428117 PubChem: Thomson Pharma
80790 ChEBI
PD118106 ProbesDrugs
SCHEMBL1689477 SureChEMBL
60021811 NMRShiftDB
J12.243B Nikkaji
253218 Brenda
The data in this table is sourced from UniChem at EBI.