RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157109
RefMet name	Amygdalin
Systematic name	[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile
Synonyms	PubChem Synonyms
Exact mass	457.158411 (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	C20H27NO11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51390 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22- 28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
InChIKey	XUCIJNAGGSZNQT-SWRVSKMJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc(cc1)C(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)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 Amygdalin 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 Amygdalin
External Links
Pubchem CID	34751
ChEBI ID	27613
KEGG ID	C08325
HMDB ID	HMDB0035030
EPA CompTox	DTXCID60819610
PhytoHub DB	PHUB001449
Spectral data for Amygdalin standards
MassBank(EU)	View MS 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 Amygdalin

Rxn ID	KEGG Reaction	Enzyme
R02985	Prunasin + D-Glucose <=> Amygdalin + H2O	amygdalin beta-glucosidase

Table of KEGG human pathways containing Amygdalin

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	1