Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87062
Common Name:	CpG
Systematic Name:	(3'-5')-Cytidylylguanosine
RefMet Name:	CpG
Synonyms:	[PubChem Synonyms]
Exact Mass:	588.1330 (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:	C19H25N8O12P
InChIKey:	CTMZLDSMFCVUNX-VMIOUTBZSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	(3'->5')-dinucleotides [C0003796]
ClassyFire subclass:	(3'->5')-dinucleotides [C0003394]
ClassyFire direct parent:	(3'-5')-dinucleotides
SMILES:	c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](n3cnc4c3nc(N)[nH]c4=O)O2)O)O)O)c(=O)nc1N
Studies:	Available studies (via RefMet name)

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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