2.0 2012-05-31 14:01:53 -0600 2015-06-03 15:54:36 -0600 ECMDB04007 M2MDB000553 Allolactose Allolactose is a disaccharide similar to lactose. It consists of the monosaccharides alpha-D-galactose and alpha-D-glucose linked through a beta 1-6 glycosidic linkage. Melibiose C12H22O11 342.2965 342.116211546 (3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol allolactose 645-03-4 [H]C1(O)O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1 DLRVVLDZNNYCBX-VDGMBKLFSA-N Cytoplasm Periplasm logp -3.00 ALOGPS logs 0.17 ALOGPS solubility 5.11e+02 g/l ALOGPS logp -4.7 ChemAxon pka_strongest_acidic 11.25 ChemAxon pka_strongest_basic -3 ChemAxon iupac (3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol ChemAxon average_mass 342.2965 ChemAxon mono_mass 342.116211546 ChemAxon smiles [H]C1(O)O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C12H22O11 ChemAxon inchi InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1 ChemAxon inchikey DLRVVLDZNNYCBX-VDGMBKLFSA-N ChemAxon polar_surface_area 189.53 ChemAxon refractivity 68.34 ChemAxon polarizability 31.12 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1084312 Specdb::EiMs 3627 Specdb::NmrOneD 275718 Specdb::NmrOneD 275719 Specdb::NmrOneD 275720 Specdb::NmrOneD 275721 Specdb::NmrOneD 275722 Specdb::NmrOneD 275723 Specdb::NmrOneD 275724 Specdb::NmrOneD 275725 Specdb::NmrOneD 275726 Specdb::NmrOneD 275727 Specdb::NmrOneD 275728 Specdb::NmrOneD 275729 Specdb::NmrOneD 275730 Specdb::NmrOneD 275731 Specdb::NmrOneD 275732 Specdb::NmrOneD 275733 Specdb::NmrOneD 275734 Specdb::NmrOneD 275735 Specdb::NmrOneD 275736 Specdb::NmrOneD 275737 Specdb::MsMs 27353 Specdb::MsMs 27354 Specdb::MsMs 27355 Specdb::MsMs 33911 Specdb::MsMs 33912 Specdb::MsMs 33913 11336802 4957195 36229 ALLOLACTOSE 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 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 Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. 18331064 Sugar efflux transporter C P31436 SETC_ECOLI setC http://ecmdb.ca/proteins/P31436.xml alpha-Lactose Allolactose RXN0-5363