Dataset

Cinobufagin

This MassBank record with Accession MSBNK-RIKEN-PR303591 contains the MS2 mass spectrum of Cinobufagin with the InChIkey SCULJPGYOQQXTK-OLRINKBESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
SMILES CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=COC(=O)C=C1
InChI Key SCULJPGYOQQXTK-OLRINKBESA-N
Molecular Formula C26H34O6
Exact Mass 442.552 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-PR303591
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:13:14.712987
MetadataModified 2025-02-09T18:27:07.601518
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL250785 ChEMBL
C16931 KEGG Ligand
J12.037E Nikkaji
232905 Brenda
HY-N0421 MedChemExpress
LMST01130032 LipidMaps
80805 ChEBI
470-37-1 ACToR
PD011959 ProbesDrugs
70016021 NMRShiftDB
535775 eMolecules
CB2206701 ChemicalBook
ZINC000004215351 ZINC
11969542 PubChem
T9PSN4R8IR FDA SRS
SCHEMBL642990 SureChEMBL
The data in this table is sourced from UniChem at EBI.