Dataset

Bufalin

This MassBank record with Accession MSBNK-RIKEN-PR303623 contains the MS2 mass spectrum of Bufalin with the InChIkey QEEBRPGZBVVINN-BMPKRDENSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1
InChI Key QEEBRPGZBVVINN-BMPKRDENSA-N
Molecular Formula C24H34O4
Exact Mass 386.532 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-PR303623
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:36.961641
MetadataModified 2024-01-11T20:43:37.176883
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
BEWYAD CCDC
SCHEMBL165666 SureChEMBL
BUF PDBe
J5.889K Nikkaji
9547215 PubChem
60027568 NMRShiftDB
135664204 PubChem: Thomson Pharma
LSM-3419 LINCS
U549S98QLW FDA SRS
PD017215 ProbesDrugs
MTBLC517248 Metabolights
DTXSID90873563 EPA CompTox Dashboard
17624 Brenda
ZINC000004215121 ZINC
LMST01130001 LipidMaps
HY-N0877 MedChemExpress
CHEMBL399680 ChEMBL
517248 ChEBI
C16922 KEGG Ligand
534844 eMolecules
The data in this table is sourced from UniChem at EBI.