Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51205
Common Name:	5-amino-6-(5-phospho-D-ribitylamino)uracil
Systematic Name:	1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-5-O-phosphono-D-ribitol;1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-(dihydrogen phosphate);1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol
RefMet Name:	5-Amino-6-(5-Phospho-D-ribitylamino)uracil
Synonyms:	[PubChem Synonyms]
Exact Mass:	356.0733 (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:	C9H17N4O9P
InChIKey:	RQRINYISXYAZKL-RPDRRWSUSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Monosaccharide phosphates [C0001541]
SMILES:	C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)Nc1c(c(=O)[nH]c(=O)[nH]1)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	18666812
CHEBI ID:	18247
HMDB ID:	HMDB0003841
KEGG ID:	C04454
Plant Metabolite Hub(Pmhub):	MS000021261

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	276.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	231.22 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	9
logP:	-0.49
Molar Refractivity:	78.92
Fraction sp3 Carbons:	0.56
sp3 Carbons:	5

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