Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43154
Common Name:	Emtricitabine
Systematic Name:	4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one
RefMet Name:	Emtricitabine
Synonyms:	[PubChem Synonyms]
Exact Mass:	247.0427 (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:	C8H10FN3O3S
InChIKey:	XQSPYNMVSIKCOC-NTSWFWBYSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Nucleoside and nucleotide analogues
ClassyFire subclass:	3'-thia pyrimidine nucleosides
ClassyFire direct parent:	3'-thia pyrimidine nucleosides
Massbank MS spectra:	View MS spectra
SMILES:	c1c(c(N)nc(=O)n1[C@@H]1CS[C@H](CO)O1)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60877
CHEBI ID:	31536
HMDB ID:	HMDB0015017
KEGG ID:	C12599
Chemspider ID:	54859
EPA CompTox DB:	DTXCID10209608
Plant Metabolite Hub(Pmhub):	MS000007283

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.