RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137283
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	69342 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Bakankoside in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Bakankoside
External Links
Pubchem CID	442506
ChEBI ID	2983
KEGG ID	C09914
EPA CompTox	DTXCID20964337
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)