Metabolomics Structure Database

 
MW REGNO: 37427
Common Name:Orotidine
Systematic Name:3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
RefMet Name:Orotidine
Synonyms: [PubChem Synonyms]
Exact Mass:
288.0594 (neutral)    Calculate m/z:
Formula:C10H12N2O8
InChIKey:FKCRAVPPBFWEJD-XVFCMESISA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues
ClassyFire class:Pyrimidine nucleosides
ClassyFire subclass:Pyrimidine nucleosides
ClassyFire direct parent:Aromatic heteromonocyclic compounds
NP-MRD NMR spectra:View NMR spectra
SMILES:c1c(C(=O)O)n([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)[nH]c1=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:92751
CHEBI ID:25722
HMDB ID:HMDB0000788
KEGG ID:C01103
Chemspider ID:83729
Natural Products Atlas ID:NP000804
NP-MRD ID(NMR):NP0000088
Plant Metabolite Hub(Pmhub):MS000000961

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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