RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200648
RefMet name	Bufotalin
Systematic name	3beta,14beta-dihydroxy-16beta-acetoxy-5beta-bufa-20,22-dienolide
Synonyms	PubChem Synonyms
Exact mass	444.25119 (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	C26H36O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	121110 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	VOZHMAYHYHEWBW-NVOOAVKYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Bufanolides
Distribution of Bufotalin 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 Bufotalin
External Links
Pubchem CID	12302120
LIPID MAPS	LMST01130023
ChEBI ID	80799
KEGG ID	C16923
EPA CompTox	DTXCID90819300
Spectral data for Bufotalin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)