Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206993
Common Name:	3'-O-Methylinosine
Systematic Name:	9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxy-tetrahydrofuran-2-yl]-1H-purin-6-one
RefMet Name:	3'-O-Methylinosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	282.0964 (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:	C11H14N4O5
InChIKey:	ABXDBVMGRKZFRC-IOSLPCCCSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Purine nucleosides
ClassyFire direct parent:	Purine nucleosides
SMILES:	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	136662872
CHEBI ID:	183886

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.