Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50759
Common Name:	Cycasin
Systematic Name:	(methyl-ONN-azoxy)methyl beta-D-glucopyranoside
RefMet Name:	Cycasin
Synonyms:	Methylazoxymethanol glucoside; Methylazoxymethyl-b-D-glucopyranoside; beta-D-Glucosyloxyazoxymethane; cycasin [PubChem Synonyms]
Exact Mass:	252.0958 (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:	C8H16N2O7
InChIKey:	YHLRMABUJXBLCK-IRCVIWNGSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	O-glycosyl compounds [C0002207]
SMILES:	C/[N+](=NCO[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:	6321404
CHEBI ID:	17074
HMDB ID:	HMDB0038850
KEGG ID:	C01418
EPA CompTox DB:	DTXCID201053088
Plant Metabolite Hub(Pmhub):	MS000017242

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	215.49 Å3 molecule-1
Toplogical Polar Sufrace Area:	139.88 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	9
logP:	-0.93
Molar Refractivity:	54.75
Fraction sp3 Carbons:	1.00
sp3 Carbons:	8

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