2.0 2012-05-31 14:52:15 -0600 2015-09-13 12:56:14 -0600 ECMDB20590 M2MDB001391 N1-Methyladenine 1-Methyladenine is a methylated nucleobase. DNA can be methylated by various natural processes and the removal of alkyl groups is mediated by the protein known as AlkB. If not, the breakdown products of these alkylations (i.e. alkylated bases) could appear in the cellular medium. 1, 9-Dihydro-1-methyl-6H-Purin-6-imine 1,9-Dihydro-1-methyl-6H-Purin-6-imine 1-Methyl-1H-Purin-6-amine 1-Methyl-1H-purin-6-ylamine 1-Methyl-Adenine 1-Methyladenine C6H7N5 149.1533 149.070145249 1-methyl-6,9-dihydro-1H-purin-6-imine 1-methyladenine 5142-22-3 CN1C=NC2=C(N=CN2)C1=N InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) SATCOUWSAZBIJO-UHFFFAOYSA-N Solid Cytoplasm Periplasm logp -0.86 ALOGPS logs -2.22 ALOGPS solubility 9.03e-01 g/l ALOGPS melting_point > 300 oC logp -0.53 ChemAxon pka_strongest_acidic 10.85 ChemAxon pka_strongest_basic 4.13 ChemAxon iupac 1-methyl-6,9-dihydro-1H-purin-6-imine ChemAxon average_mass 149.1533 ChemAxon mono_mass 149.070145249 ChemAxon smiles CN1C=NC2=C(N=CN2)C1=N ChemAxon formula C6H7N5 ChemAxon inchi InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9) ChemAxon inchikey SATCOUWSAZBIJO-UHFFFAOYSA-N ChemAxon polar_surface_area 68.13 ChemAxon refractivity 52.5 ChemAxon polarizability 14.47 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1087100 Specdb::EiMs 5330 Specdb::NmrOneD 275738 Specdb::NmrOneD 275739 Specdb::NmrOneD 275740 Specdb::NmrOneD 275741 Specdb::NmrOneD 275742 Specdb::NmrOneD 275743 Specdb::NmrOneD 275744 Specdb::NmrOneD 275745 Specdb::NmrOneD 275746 Specdb::NmrOneD 275747 Specdb::NmrOneD 275748 Specdb::NmrOneD 275749 Specdb::NmrOneD 275750 Specdb::NmrOneD 275751 Specdb::NmrOneD 275752 Specdb::NmrOneD 275753 Specdb::NmrOneD 275754 Specdb::NmrOneD 275755 Specdb::NmrOneD 275756 Specdb::NmrOneD 275757 Specdb::MsMs 25763 Specdb::MsMs 25764 Specdb::MsMs 25765 Specdb::MsMs 32321 Specdb::MsMs 32322 Specdb::MsMs 32323 HMDB11599 917 10538332 C02216 18083 N1-METHYLADENINE Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. 21097882 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. 17765195 http://hmdb.ca/system/metabolites/msds/000/010/324/original/HMDB11599.pdf?1358893009 Alpha-ketoglutarate-dependent dioxygenase AlkB P05050 alkB http://ecmdb.ca/proteins/P05050.xml N1-Methyladenine + Oxygen + Oxoglutaric acid > Hydrogen ion + Adenine + Carbon dioxide + Formaldehyde + Succinic acid RXN0-984