RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200665
RefMet name	Cinobufagin
Systematic name	3beta-hydroxy-16beta-acetoxy-14beta,15beta-epoxy-5beta-bufa-20,22-dienolide
Synonyms	PubChem Synonyms
Exact mass	442.23554 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C26H34O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	121119 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	SCULJPGYOQQXTK-OLRINKBESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)O)[C@]32[C@@H]1O3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Bufanolides
Distribution of Cinobufagin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Cinobufagin
External Links
Pubchem CID	11969542
LIPID MAPS	LMST01130032
ChEBI ID	80805
KEGG ID	C16931
Spectral data for Cinobufagin standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)