Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49865
Common Name:	3'-CMP
Systematic Name:	[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate
RefMet Name:	3'-CMP
Synonyms:	[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate [PubChem Synonyms]
Exact Mass:	323.0519 (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:	C9H14N3O8P
InChIKey:	UOOOPKANIPLQPU-XVFCMESISA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Ribonucleoside 3'-phosphates [C0004404]
ClassyFire subclass:	Ribonucleoside 3'-phosphates [C0004404]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)OP(=O)(O)O)O)c(=O)nc1N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	66535
CHEBI ID:	53013
HMDB ID:	HMDB0240312
KEGG ID:	C05822
Plant Metabolite Hub(Pmhub):	MS000010048

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