Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37175
Common Name:	Thymidine
Systematic Name:	1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
RefMet Name:	Thymidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	242.0903 (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:	C10H14N2O5
InChIKey:	IQFYYKKMVGJFEH-XLPZGREQSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleosides [C0000480]
ClassyFire subclass:	Pyrimidine 2'-deoxyribonucleosides [C0002180]
ClassyFire direct parent:	Pyrimidine 2'-deoxyribonucleosides [C0002180]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)O)c(=O)[nH]c1=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5789
CHEBI ID:	17748
HMDB ID:	HMDB0000273
KEGG ID:	C00214
Chemspider ID:	5585
METLIN ID:	3375
BMRB ID:	bmse000244
MetaCyc ID:	THYMIDINE
NP-MRD ID(NMR):	NP0000391
EPA CompTox DB:	DTXCID90209343
Plant Metabolite Hub(Pmhub):	MS000000865

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	203.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	106.62 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	0.99
Molar Refractivity:	59.34
Fraction sp3 Carbons:	0.60
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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