RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0049696
RefMet name	Linamarin
Systematic name	2-(beta-D-Glucopyranosyloxy)-2-methylpropanenitrile
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	46161 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Glycosyl compounds
Sub Class	Cyanogenic glycosides
Distribution of Linamarin 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 Linamarin
External Links
Pubchem CID	11128
ChEBI ID	16441
KEGG ID	C01594
HMDB ID	HMDB0033699
Chemspider ID	10657
MetaCyc ID	LINAMARIN
EPA CompTox	DTXCID50210591
PhytoHub DB	PHUB001450
Structural annotation level
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
R03625	UDP-glucose + Acetone cyanohydrin <=> UDP + Linamarin	UDPglucose:2-hydroxy-2-methylpropanenitrile beta-D-glucosyltransferase
R10040	Linamarin + H2O <=> Acetone cyanohydrin + beta-D-Glucose	beta-D-glucoside glucohydrolase

Table of KEGG human pathways containing Linamarin

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	2