Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46761
Common Name:	Prunasin
Systematic Name:	(2R)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile
RefMet Name:	Prunasin
Synonyms:	[PubChem Synonyms]
Exact Mass:	295.1056 (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:	C14H17NO6
InChIKey:	ZKSZEJFBGODIJW-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:	c1ccc(cc1)[C@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)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:	119033
CHEBI ID:	17396
HMDB ID:	HMDB0034934
KEGG ID:	C00844
Chemspider ID:	106360
MetaCyc ID:	CPD-553
NP-MRD ID(NMR):	NP0028397
Plant Metabolite Hub(Pmhub):	MS000005527

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	265.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	125.24 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	0.78
Molar Refractivity:	72.70
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