RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108693
RefMet name	Calystegin B2
Systematic name	(2S,3R,4R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol
Synonyms	PubChem Synonyms
Exact mass	175.084459 (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	C7H13NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69586 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7?/m0/s1
InChIKey	FXFBVZOJVHCEDO-NMACYSKISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Lysine alkaloids
Sub Class	Piperidine alkaloids
Distribution of Calystegin B2 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 Calystegin B2
External Links
Pubchem CID	443000
ChEBI ID	3337
KEGG ID	C10851
HMDB ID	HMDB0038594
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)