2.0 2015-06-04 15:19:25 -0600 2015-09-17 16:25:05 -0600 ECMDB23797 M2MDB004379 L-Valyl-tRNA(Val) L-Valyl-tRNA(Val) is an intermediate in tRNA charging pathway in E.coli. It is a product for the enzyme valyl-tRNA synthetase which catalyzes the reaction a tRNAval + L-valine + ATP + H+ -> an L-valyl-[tRNAval] + AMP + diphosphate (BioCyc class: Charged-LYS-tRNAs). Adenosyl cobyrinate hexaamide Adenosyl cobyrinic acid hexaamide Adenosylcobyrate Adenosylcobyric acid C55H77CoN15O11 1183.248 1182.525344 {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-carboxyethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium {[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-carboxyethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium [Co++].[H]C1([CH2])OC([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])O.[H]C1(CCC([NH-])=O)\C2=C\C3=N\C(=C(C)\C4=NC([H])(C([H])(CC(O)=N)C4(C)CCC(O)=O)C4(C)N\C(=C(C)/C(=N2)C1(C)CC(O)=N)C([H])(CCC(O)=N)C4(C)CC(O)=N)\C([H])(CCC(O)=N)C3(C)C InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1 AXZSUSWNAXMBBB-UHFFFAOYSA-M logp 1.50 ALOGPS logs -4.63 ALOGPS solubility 2.85e-02 g/l ALOGPS logp -7 ChemAxon pka_strongest_acidic 3.96 ChemAxon pka_strongest_basic 8.78 ChemAxon iupac {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-carboxyethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium ChemAxon average_mass 1183.248 ChemAxon mono_mass 1182.525344 ChemAxon smiles [Co++].[H]C1([CH2])OC([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])O.[H]C1(CCC([NH-])=O)\C2=C\C3=N\C(=C(C)\C4=NC([H])(C([H])(CC(O)=N)C4(C)CCC(O)=O)C4(C)N\C(=C(C)/C(=N2)C1(C)CC(O)=N)C([H])(CCC(O)=N)C4(C)CC(O)=N)\C([H])(CCC(O)=N)C3(C)C ChemAxon formula C55H77CoN15O11 ChemAxon inchi InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1 ChemAxon inchikey AXZSUSWNAXMBBB-UHFFFAOYSA-M ChemAxon polar_surface_area 455.47 ChemAxon refractivity 296.58 ChemAxon polarizability 119.85 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge 3 ChemAxon formal_charge 1 ChemAxon Valine, leucine and isoleucine biosynthesis ec00290 Aminoacyl-tRNA biosynthesis ec00970 C02554 Valyl-tRNA synthetase P07118 SYV_ECOLI valS http://ecmdb.ca/proteins/P07118.xml Adenosine triphosphate + tRNA(Val) + L-Valine + tRNA(Val) <> Adenosine monophosphate + Pyrophosphate + L-Valyl-tRNA(Val) + L-Valyl-tRNA(Val) R03665 Adenosine triphosphate + tRNA(Val) + L-Valine <> Adenosine monophosphate + Pyrophosphate + L-Valyl-tRNA(Val)