Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	C10H12N2O8
InChIKey:	FKCRAVPPBFWEJD-XVFCMESISA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleosides [C0000480]
ClassyFire subclass:	Pyrimidine nucleosides [C0000480]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
MoNA MS spectra:	View MS spectra
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:	15842
HMDB ID:	HMDB0000788
KEGG ID:	C01103
Chemspider ID:	83729
METLIN ID:	5754
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