Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38443
Common Name:	N6-Methyladenosine
Systematic Name:	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9H-purin-9-yl]oxolane-3,4-diol
RefMet Name:	N6-Methyladenosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	281.1124 (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:	C11H15N5O4
InChIKey:	VQAYFKKCNSOZKM-IOSLPCCCSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleosides [C0000479]
ClassyFire subclass:	Purine nucleosides [C0000479]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CNc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)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:	102175
CHEBI ID:	21891
HMDB ID:	HMDB0004044
Chemspider ID:	92307
Plant Metabolite Hub(Pmhub):	MS000007914

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	219.58 Å3 molecule-1
Toplogical Polar Sufrace Area:	127.62 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	8
logP:	-0.38
Molar Refractivity:	69.91
Fraction sp3 Carbons:	0.55
sp3 Carbons:	6

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