RefMet Compound Details

MW structure	67917 (View MW Metabolite Database details)
RefMet name	Solanocapsine
Systematic name	1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methyl-butane-2,3-diol
SMILES	C[C@@H]1C[C@]2(C([C@@H](C)C3[C@@H](CC4[C@@H]5CCC6C[C@H](CC[C@]6(C)C5CC[C@]34C)N)O2)NC1)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	430.355929 (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	C27H46N2O2	View other entries in RefMet with this formula
InChI	InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24, 29-30H,5-14,28H2,1-4H3/t15-,16+,17?,18+,19-,20?,21?,22-,23?,24?,25+,26+,27+/m1/s1
InChIKey	ZPTJKUUQUDRHTL-USVRBAEFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Pubchem CID	118701057
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)