Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78536
Common Name:	3-methylcytidine
Systematic Name:	1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-imino-3-methyl-pyrimidin-2-one
RefMet Name:	3-Methylcytidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	257.1012 (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:	C10H15N3O5
InChIKey:	RDPUKVRQKWBSPK-YYNOVJQHSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Pyrimidine nucleosides
ClassyFire subclass:	Pyrimidine nucleosides
SMILES:	Cn1c(=N)ccn([C@@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	159649
CHEBI ID:	20129
HMDB ID:	HMDB0242131
Chemspider ID:	140371
Plant Metabolite Hub(Pmhub):	MS000008008

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.