Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37875
Common Name:	3',5' cyclic dTMP
Systematic Name:	2'-deoxythymidine cyclic 3',5'-(hydrogen phosphate)
RefMet Name:	3',5' cyclic dTMP
Synonyms:	Thymidine 3',5'-cyclic monophosphate; 3',5' cyclic TMP; thymidine cyclic 3',5'-(hydrogen phosphate) [PubChem Synonyms]
Exact Mass:	304.0460 (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:	C10H13N2O7P
InChIKey:	QSJFDOVQWZVUQG-XLPZGREQSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Pyrimidones [C0000291]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cn([C@H]2C[C@H]3[C@@H](COP(=O)(O)O3)O2)c(=O)[nH]c1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12359154
CHEBI ID:	17013
HMDB ID:	HMDB0001570
KEGG ID:	C00364
Plant Metabolite Hub(Pmhub):	MS000001020

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