Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41415
Common Name:	3-Methyladenine
Systematic Name:	3-methyl-3H-purin-6-amine
RefMet Name:	3-Methyladenine
Synonyms:	[PubChem Synonyms]
Exact Mass:	149.0701 (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:	C6H7N5
InChIKey:	FSASIHFSFGAIJM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	6-aminopurines [C0002987]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1cnc(c2c1ncn2)N
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:	135398661
CHEBI ID:	38635
HMDB ID:	HMDB0011600
KEGG ID:	C00913
Chemspider ID:	1610
MetaCyc ID:	3-Methyl-Adenines
NP-MRD ID(NMR):	NP0000353
EPA CompTox DB:	DTXCID70121897
Plant Metabolite Hub(Pmhub):	MS000001276

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