RefMet Compound Details

MW structure	46161 (View MW Metabolite Database details)
RefMet name	Linamarin
Systematic name	2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanenitrile
SMILES	CC(C)(C#N)O[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	247.105589 (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	C10H17NO6	View other entries in RefMet with this formula
InChI	InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChIKey	QLTCHMYAEJEXBT-ZEBDFXRSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Carbohydrates
Main Class	Glycosyl compounds
Sub Class	Cyanogenic glycosides
Pubchem CID	11128
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Linamarin

Rxn ID	KEGG Reaction	Enzyme
R10040	Linamarin + H2O <=> Acetone cyanohydrin + beta-D-Glucose	beta-D-glucoside glucohydrolase
R03625	UDP-glucose + Acetone cyanohydrin <=> UDP + Linamarin	UDPglucose:2-hydroxy-2-methylpropanenitrile beta-D-glucosyltransferase

Table of KEGG human pathways containing Linamarin

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2