RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139039
RefMet name	Cycasin
Systematic name	(methyl-ONN-azoxy)methyl beta-D-glucopyranoside
Synonyms	PubChem Synonyms
Exact mass	252.095753 (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	C8H16N2O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50759 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1
InChIKey	YHLRMABUJXBLCK-IRCVIWNGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/[N+](=N\CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)/[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Organooxygen compounds
Distribution of Cycasin 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 Cycasin
External Links
Pubchem CID	6321404
ChEBI ID	17074
KEGG ID	C01418
HMDB ID	HMDB0038850
EPA CompTox	DTXCID201053088
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)