Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67970
Common Name:	Convicine
Systematic Name:	6-amino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1H-pyrimidine-2,4-dione
RefMet Name:	Convicine
Synonyms:	6-amino-5-(b-d-glucopyranosyloxy)-2,4(1h,3h)-pyrimidinedione; AC1L3ETZ; AC1Q6LTN; SureCN4630048 [PubChem Synonyms]
Exact Mass:	305.0859 (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:	C10H15N3O8
InChIKey:	JJWYIMQKLTVAGZ-SYCVNHKBSA-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([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(N)[nH]c(=O)[nH]c1=O)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:	88000
CHEBI ID:	3867
HMDB ID:	HMDB0250445
KEGG ID:	C08430
Plant Metabolite Hub(Pmhub):	MS000015139
PhytoHub ID:	PHUB000793

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	241.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	193.19 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	8
logP:	-0.97
Molar Refractivity:	69.62
Fraction sp3 Carbons:	0.60
sp3 Carbons:	6

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