2.0 2012-05-31 14:33:44 -0600 2015-06-03 17:19:34 -0600 ECMDB20219 M2MDB001064 1-Deoxyxylonojirimycin 1-deoxyxylonojirimycin belongs to the class of Piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. (inferred from compound structure) 1-DEOXYXYLONOJIRIMYCIN C5H12NO3 134.1537 134.081718255 3,4,5-trihydroxypiperidin-1-ium 3,4,5-trihydroxypiperidin-1-ium OC1C[NH2+]CC(O)C1O InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1 RMCNETIHECSPMZ-UHFFFAOYSA-O Cytoplasm Periplasm logp -2.05 ALOGPS logs 0.22 ALOGPS solubility 2.79e+02 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 12.98 ChemAxon pka_strongest_basic 8.53 ChemAxon iupac 3,4,5-trihydroxypiperidin-1-ium ChemAxon average_mass 134.1537 ChemAxon mono_mass 134.081718255 ChemAxon smiles OC1C[NH2+]CC(O)C1O ChemAxon formula C5H12NO3 ChemAxon inchi InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1 ChemAxon inchikey RMCNETIHECSPMZ-UHFFFAOYSA-O ChemAxon polar_surface_area 77.3 ChemAxon refractivity 42.03 ChemAxon polarizability 13.34 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 4 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon Specdb::NmrOneD 310271 Specdb::NmrOneD 310272 Specdb::NmrOneD 310273 Specdb::NmrOneD 310274 Specdb::NmrOneD 310275 Specdb::NmrOneD 310276 Specdb::NmrOneD 310277 Specdb::NmrOneD 310278 Specdb::NmrOneD 310279 Specdb::NmrOneD 310280 Specdb::NmrOneD 310281 Specdb::NmrOneD 310282 Specdb::NmrOneD 310283 Specdb::NmrOneD 310284 Specdb::NmrOneD 310285 Specdb::NmrOneD 310286 Specdb::NmrOneD 310287 Specdb::NmrOneD 310288 Specdb::NmrOneD 310289 Specdb::NmrOneD 310290 Specdb::MsMs 29162 Specdb::MsMs 29163 Specdb::MsMs 29164 Specdb::MsMs 35720 Specdb::MsMs 35721 Specdb::MsMs 35722 25203271 1-DEOXYXYLONOJIRIMYCIN 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 Sugar efflux transporter C P31436 SETC_ECOLI setC http://ecmdb.ca/proteins/P31436.xml