RefMet Compound Details

MW structure	51571 (View MW Metabolite Database details)
RefMet name	Veratridine
Systematic name	4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate
SMILES	C[C@H]1CC[C@H]2[C@](C)([C@@]3([C@@H](CN2C1)[C@@]1(C[C@@]24[C@@H](CC[C@H]5[C@]2(C)CC[C@@H]([C@@]5(O)O4)OC(=O)c2 ccc(c(c2)OC)OC)[C@@]1(C[C@@H]3O)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	673.346211 (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	C36H51NO11	View other entries in RefMet with this formula
InChI	InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36( 23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30- ,31+,32+,33+,34+,35-,36-/m0/s1
InChIKey	FVECELJHCSPHKY-YFUMOZOISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Pubchem CID	6280
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)