Metabolomics Structure Database

 
MW REGNO: 37779
Common Name:dUMP
Systematic Name:{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
RefMet Name:dUMP
Synonyms: [PubChem Synonyms]
Exact Mass:
308.0410 (neutral)    Calculate m/z:
Formula:C9H13N2O8P
InChIKey:JSRLJPSBLDHEIO-SHYZEUOFSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Pyrimidine nucleotides [C0001509]
ClassyFire subclass:Pyrimidine deoxyribonucleotides [C0002148]
ClassyFire direct parent:Pyrimidine 2'-deoxyribonucleoside monophosphates [C0002158]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:c1cn([C@H]2C[C@@H]([C@@H](COP(=O)(O)O)O2)O)c(=O)[nH]c1=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:65063
CHEBI ID:17622
HMDB ID:HMDB0001409
KEGG ID:C00365
Chemspider ID:58574
METLIN ID:6225
MetaCyc ID:DUMP
NP-MRD ID(NMR):NP0000799
Plant Metabolite Hub(Pmhub):MS000000838

Calculated physicochemical properties (?):

Heavy Atoms: 20  
Rings: 2  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 232.87 Å3 molecule-1  
Toplogical Polar Sufrace Area: 153.15 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 9  
logP: 1.14  
Molar Refractivity: 65.24  
Fraction sp3 Carbons: 0.56  
sp3 Carbons: 5  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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

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