2.0 2015-06-18 22:44:44 -0600 2015-08-05 16:22:05 -0600 ECMDB23903 M2MDB005845 dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose The nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups dTDP-4-acetamido-4,6-Dideoxy-a-D-galactose dTDP-4-acetamido-4,6-Dideoxy-α-D-galactose dTDP-Fuc4nac C18H29N3O15P2 589.384 589.107391242 {[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid [(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 YHXQWYBLXUELDA-HYPDDMKDSA-N logp -0.98 ALOGPS logs -1.93 ALOGPS solubility 7.00e+00 g/l ALOGPS logp -2.9 ChemAxon pka_strongest_acidic 1.73 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac {[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid ChemAxon average_mass 589.384 ChemAxon mono_mass 589.107391242 ChemAxon smiles C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O ChemAxon formula C18H29N3O15P2 ChemAxon inchi InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 ChemAxon inchikey YHXQWYBLXUELDA-HYPDDMKDSA-N ChemAxon polar_surface_area 259.95 ChemAxon refractivity 118.86 ChemAxon polarizability 50.55 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1084525 Specdb::NmrOneD 332958 Specdb::NmrOneD 332959 Specdb::NmrOneD 332960 Specdb::NmrOneD 332961 Specdb::NmrOneD 332962 Specdb::NmrOneD 332963 Specdb::NmrOneD 332964 Specdb::NmrOneD 332965 Specdb::NmrOneD 332966 Specdb::NmrOneD 332967 Specdb::NmrOneD 332968 Specdb::NmrOneD 332969 Specdb::NmrOneD 332970 Specdb::NmrOneD 332971 Specdb::NmrOneD 332972 Specdb::NmrOneD 332973 Specdb::NmrOneD 332974 Specdb::NmrOneD 332975 Specdb::NmrOneD 332976 Specdb::NmrOneD 332977 Specdb::MsMs 27611 Specdb::MsMs 27612 Specdb::MsMs 27613 Specdb::MsMs 34169 Specdb::MsMs 34170 Specdb::MsMs 34171 C20415 4-alpha-L-fucosyltransferase P56258 WECF_ECOLI wecF http://ecmdb.ca/proteins/P56258.xml Acetyl-CoA + dTDP-D-Fucosamine <> Coenzyme A + dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose R10142