Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50438
Common Name:	(R)-4-hydroxymandelonitrile beta-D-glucoside
Systematic Name:	(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile
RefMet Name:	(R)-4-Hydroxymandelonitrile beta-D-glucoside
Synonyms:	(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile; (R)-p-hydroxymandelonitrile-D-glucopyranoside; taxiphyllin [PubChem Synonyms]
Exact Mass:	311.1005 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H17NO7
InChIKey:	NVLTYOJHPBMILU-GMDXDWKASA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Cyanogenic glycosides [C0002365]
NP-MRD NMR spectra:	View NMR spectra
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	107721
CHEBI ID:	16267
HMDB ID:	HMDB0030704
MetaCyc ID:	CPD-1103
NP-MRD ID(NMR):	NP0031271
Plant Metabolite Hub(Pmhub):	MS000017369

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	274.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	145.47 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	8
logP:	0.49
Molar Refractivity:	74.36
Fraction sp3 Carbons:	0.50
sp3 Carbons:	7

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y