RefMet Compound Details

MW structure	69342 (View MW Metabolite Database details)
RefMet name	Bakankoside
Systematic name	(3S)-4alpha-Vinyl-3-beta-D-glucopyranosyloxy-3,4,4abeta,5,6,7-hexahydro-8H-pyrano[3,4-c]pyridin-8-one
SMILES	C=C[C@@H]1[C@@H]2CCNC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	357.142369 (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	C16H23NO8	View other entries in RefMet with this formula
InChI	InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H, 17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
InChIKey	CYRRHDGXDUVPMO-ZASXJUAOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Pubchem CID	442506
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)