1.0 2016-09-30 22:40:51 UTC 2020-04-22 15:06:38 UTC BMDB0001083 BMDB01083 Adenosyl cobyrinic acid a,c diamide Adenosyl cobyrinate a,c diamide Adenosyl cobyrinate diamide Adenosylcobyrinic acid a,c-diamide Adenosyl cobyrinic acid diamide Adenosylcobyrinate a,c-diamide Adenosylcob(III)yrinate a,c-diamide Adenosyl cobyrinic acid a,c diamide C55H73CoN11O15 1187.166 1186.461960915 {[(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 [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O 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/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 OCNLJCZKGHKJGF-NQYRMHKHSA-M belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Corrinoids Precorrins 1,2-diols 5'-deoxyribonucleosides 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Carbene-type 1,3-dipolar compounds Carbonyl compounds Carboxylic acids Fatty amides Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Ketimines Metallotetrapyrroles N-substituted imidazoles Organic cations Organic cobalt salts Organic oxides Organopnictogen compounds Oxacyclic compounds Pentacarboxylic acids and derivatives Primary amines Primary carboxylic acid amides Pyrrolidines Pyrrolines Secondary alcohols Tetrahydrofurans 1,2-diol 5'-deoxyribonucleoside 6-aminopurine Alcohol Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Carbene-type 1,3-dipolar compound Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Imine Ketimine Metallotetrapyrrole skeleton N-glycosyl compound N-substituted imidazole Organic cation Organic cobalt salt Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic transition metal salt Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentacarboxylic acid or derivatives Precorrin Primary amine Primary carboxylic acid amide Purine Pyrimidine Pyrrolidine Pyrroline Secondary alcohol Tetrahydrofuran cobalt corrinoid Solid logp 0.57 ALOGPS logs -4.70 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 1187.166 ChemAxon mono_mass 1186.461960915 ChemAxon smiles [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O 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/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 ChemAxon inchikey OCNLJCZKGHKJGF-NQYRMHKHSA-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 number_of_rings 8 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2340543 Specdb::MsMs 2340544 Specdb::MsMs 2340545 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 FDB022414 2482 BMDBP00537 Corrinoid adenosyltransferase Q58D49 MMAB Enzyme