Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52435
Common Name:	2'-deoxyuridine 3'-monophosphate
Systematic Name:	[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
Synonyms:	3'-dUMP [PubChem Synonyms]
Exact Mass:	308.0410 (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:	C9H13N2O8P
InChIKey:	LXKGKXYIAAKOCT-SHYZEUOFSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Ribonucleoside 3'-phosphates
ClassyFire subclass:	Ribonucleoside 3'-phosphates
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	c1cn([C@H]2C[C@@H]([C@@H](CO)O2)OP(=O)(O)O)c(=O)[nH]c1=O
Studies:	-

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PubChem CID:	449392
CHEBI ID:	46322

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.