2.0 2015-06-04 15:11:55 -0600 2015-09-17 16:25:05 -0600 ECMDB23739 M2MDB004136 Adenosyl cobyrinate a,c diamide A cobalt corrinoid that is cob(III)yrinic acid a,c-diamide having a 5'-adenosyl group attached to the central cobalt atom Adenosyl cobyrinate a,c diamide Adenosyl cobyrinate diamide Adenosyl cobyrinic acid a,c diamide Adenosyl cobyrinic acid diamide Adenosylcob(III)yrinate a,c-diamide Adenosylcob(III)yrinic acid a,c-diamide Adenosylcobyrinate a,c-diamide Adenosylcobyrinic acid a,c-diamide C55H73CoN11O15 1187.184 1186.461406 {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]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,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]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(O)=O)\C2=C\C3=N\C(=C(C)\C4=NC([H])(C([H])(CC(O)=O)C4(C)CCC(O)=O)C4(C)N\C(=C(C)/C(=N2)C1(C)CC([NH-])=O)C([H])(CCC(O)=O)C4(C)CC(O)=N)\C([H])(CCC(O)=O)C3(C)C InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;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,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1 OCNLJCZKGHKJGF-UHFFFAOYSA-M logp 0.57 ALOGPS logs -4.70 ALOGPS solubility 2.42e-02 g/l ALOGPS logp -9.7 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic 8.73 ChemAxon iupac {[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium ChemAxon average_mass 1187.184 ChemAxon mono_mass 1186.461406 ChemAxon smiles [Co++].[H]C1([CH2])OC([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)C1([H])O.[H]C1(CCC(O)=O)\C2=C\C3=N\C(=C(C)\C4=NC([H])(C([H])(CC(O)=O)C4(C)CCC(O)=O)C4(C)N\C(=C(C)/C(=N2)C1(C)CC([NH-])=O)C([H])(CCC(O)=O)C4(C)CC(O)=N)\C([H])(CCC(O)=O)C3(C)C ChemAxon formula C55H73CoN11O15 ChemAxon inchi InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;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,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1 ChemAxon inchikey OCNLJCZKGHKJGF-UHFFFAOYSA-M ChemAxon polar_surface_area 432.31 ChemAxon refractivity 288.98 ChemAxon polarizability 118.72 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 23 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Porphyrin and chlorophyll metabolism ec00860 Metabolic pathways eco01100 Specdb::NmrOneD 58312 Specdb::NmrOneD 58313 Specdb::NmrOneD 58314 Specdb::NmrOneD 58315 Specdb::NmrOneD 58316 Specdb::NmrOneD 58317 Specdb::NmrOneD 58318 Specdb::NmrOneD 58319 Specdb::NmrOneD 58320 Specdb::NmrOneD 58321 Specdb::NmrOneD 58322 Specdb::NmrOneD 58323 Specdb::NmrOneD 58324 Specdb::NmrOneD 58325 Specdb::NmrOneD 58326 Specdb::NmrOneD 58327 Specdb::NmrOneD 58328 Specdb::NmrOneD 58329 Specdb::NmrOneD 58330 Specdb::NmrOneD 58331 Specdb::NmrOneD 146350 Specdb::NmrOneD 146351 Specdb::NmrOneD 146352 Specdb::NmrOneD 146353 Specdb::NmrOneD 146354 Specdb::MsMs 2340543 Specdb::MsMs 2340544 Specdb::MsMs 2340545 C06506 Cob(I)yrinic acid a,c-diamide adenosyltransferase P0A9H5 BTUR_ECOLI btuR http://ecmdb.ca/proteins/P0A9H5.xml Adenosine triphosphate + Cob(I)yrinate a,c diamide + Cobinamide <> Triphosphate + Adenosyl cobyrinate a,c diamide + Adenosyl cobinamide R05220