RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002060
RefMet name	(R)-4-Hydroxymandelonitrile glucoside
Alternative name	(R)-4-Hydroxymandelonitrile beta-D-glucoside
Systematic name	(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile
Synonyms	PubChem Synonyms
Exact mass	311.100502 (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	C14H17NO7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50438 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/ s1
InChIKey	NVLTYOJHPBMILU-GMDXDWKASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(ccc1[C@H](C#N)O[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	Carbohydrates
Main Class	Glycosyl compounds
Sub Class	Cyanogenic glycosides
Distribution of (R)-4-Hydroxymandelonitrile glucoside 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 (R)-4-Hydroxymandelonitrile glucoside
External Links
Pubchem CID	107721
ChEBI ID	16267
KEGG ID	C01855
HMDB ID	HMDB0030704
MetaCyc ID	CPD-1103
Spectral data for (R)-4-Hydroxymandelonitrile glucoside 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)