Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50314
Common Name:	5-amino-6-(D-ribitylamino)uracil
Systematic Name:	1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-D-ribitol
RefMet Name:	5-Amino-6-(D-Ribitylamino)uracil
Synonyms:	5-Amino-6-(1-D-ribitylamino)uracil; 5-Amino-6-ribitylaminouracil; 5-amino-2,6-dioxo-4-ribitylaminopyrimidine; 5-amino-6-(D-ribitylamino)uracil; 5-amino-6-ribitylamino-2,4-(1H,3H)pyrimidinedione; 5-arpd; 6-(1-D-Ribitylamino)-5-amino-2,4-dihydroxypyrimidine; 6-(1-D-Ribitylamino)-5-aminouracil [PubChem Synonyms]
Exact Mass:	276.1070 (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:	C9H16N4O6
InChIKey:	XKQZIXVJVUPORE-RPDRRWSUSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Pentoses
SMILES:	C([C@@H]([C@@H]([C@@H](CO)O)O)O)Nc1c(c(=O)[nH]c(=O)[nH]1)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	193516
CHEBI ID:	15934
HMDB ID:	HMDB0011106
KEGG ID:	C04732
Plant Metabolite Hub(Pmhub):	MS000018478

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.