RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157148
RefMet name	Prunasin
Systematic name	(2R)-(beta-D-Glucopyranosyloxy)phenylacetonitrile
Synonyms	PubChem Synonyms
Exact mass	295.105589 (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	C14H17NO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	46761 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKey	ZKSZEJFBGODIJW-GMDXDWKASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)[C@H](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 Prunasin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Prunasin
External Links
Pubchem CID	119033
ChEBI ID	17396
KEGG ID	C00844
HMDB ID	HMDB0034934
Chemspider ID	106360
MetaCyc ID	CPD-553
Spectral data for Prunasin standards
NP-MRD ID(NMR)	View NMR spectra
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 Prunasin

Rxn ID	KEGG Reaction	Enzyme
R02558	Prunasin + H2O <=> Mandelonitrile + D-Glucose	(R)-Prunasin beta-D-glucohydrolase
R02985	Prunasin + D-Glucose <=> Amygdalin + H2O	amygdalin beta-glucosidase
R10638	Mandelonitrile + UDP-glucose <=> Prunasin + UDP	UDP-D-glucose:(R)-mandelonitrile beta-D-glucosyltransferase

Table of KEGG human pathways containing Prunasin

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	3