1.0 2011-09-21 00:40:39 UTC 2015-07-21 06:58:01 UTC FDB024150 Adenosyl cobinamide Adenosyl cobinamide is an intermediate in Porphyrin and chlorophyll metabolism. It is the third to last step in the synthesis of vitamin B12 coenzyme and is converted from adenosyl cobyrinate hexaamide via the enzyme cobalamin biosynthetic protein CobC. It is then converted to adenosyl cobinamide phosphate via the enzyme adenosylcobinamide kinase / adenosylcobinamide-phosphate guanylyltransferase [EC:2.7.1.156 and EC 2.7.7.62]. [HMDB] 5'-deoxy-5'-adenosylcobinamide adenosylcobinamide C58H84CoN16O11 1240.3214 1239.583747804 cobalt(3+) ion 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14-bis[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris[(C-hydroxycarbonimidoyl)methyl]-18-(2-{[(2R)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}ethyl)-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-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propan-1-aminide [5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl cobalt(3+) ion 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14-bis[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris(C-hydroxycarbonimidoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}ethyl)-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-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propan-1-aminide [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co++]CC3OC(C(O)C3O)N3C=NC4=C3N=CN=C4N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 PAUPKJHCFVPREX-VUCSARQQSA-M belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Metallotetrapyrroles Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Metallotetrapyrroles Aromatic heteropolycyclic compounds 5'-deoxyribonucleosides 6-aminopurines Amino acids and derivatives Aminopyrimidines and derivatives Azacyclic compounds Carbonyl compounds Fatty amides Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Ketimines N-substituted imidazoles Organic cations Organic cobalt salts Organic oxides Organopnictogen compounds Organotransition metal compounds Oxacyclic compounds Pentoses Primary amines Primary carboxylic acid amides Pyrrolidines Pyrrolines Secondary alcohols Secondary carboxylic acid amides Tetrahydrofurans Transition metal alkyls 5'-deoxyribonucleoside 6-aminopurine Alcohol Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Imine Ketimine Metallotetrapyrrole skeleton Monosaccharide N-glycosyl compound N-substituted imidazole Organic cation Organic cobalt salt Organic metal salt Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic transition metal moeity Organic transition metal salt Organometallic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Primary amine Primary carboxylic acid amide Purine Pyrimidine Pyrrolidine Pyrroline Secondary alcohol Secondary carboxylic acid amide Tetrahydrofuran Transition metal alkyl Solid logp 2.73 ALOGPS logs -4.59 ALOGPS solubility 2.74e-02 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 4.97 ChemAxon pka_strongest_basic 9.07 ChemAxon iupac cobalt(3+) ion 3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14-bis[2-(C-hydroxycarbonimidoyl)ethyl]-3,8,19-tris[(C-hydroxycarbonimidoyl)methyl]-18-(2-{[(2R)-2-hydroxypropyl]-C-hydroxycarbonimidoyl}ethyl)-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-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propan-1-aminide [5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl ChemAxon average_mass 1240.3214 ChemAxon mono_mass 1239.583747804 ChemAxon smiles C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co++]CC3OC(C(O)C3O)N3C=NC4=C3N=CN=C4N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N ChemAxon formula C58H84CoN16O11 ChemAxon inchi InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 ChemAxon inchikey PAUPKJHCFVPREX-VUCSARQQSA-M ChemAxon polar_surface_area 359.63 ChemAxon refractivity 308.41 ChemAxon polarizability 100.62 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 19 ChemAxon donor_count 14 ChemAxon physiological_charge 3 ChemAxon formal_charge 2 ChemAxon Specdb::CMs 1086684 Specdb::NmrOneD 312181 Specdb::NmrOneD 312182 Specdb::NmrOneD 312183 Specdb::NmrOneD 312184 Specdb::NmrOneD 312185 Specdb::NmrOneD 312186 Specdb::NmrOneD 312187 Specdb::NmrOneD 312188 Specdb::NmrOneD 312189 Specdb::NmrOneD 312190 Specdb::NmrOneD 312191 Specdb::NmrOneD 312192 Specdb::NmrOneD 312193 Specdb::NmrOneD 312194 Specdb::NmrOneD 312195 Specdb::NmrOneD 312196 Specdb::NmrOneD 312197 Specdb::NmrOneD 312198 Specdb::NmrOneD 312199 Specdb::NmrOneD 312200 HMDB06903 2480 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 Cob(I)yrinic acid a,c-diamide adenosyltransferase, mitochondrial Q96EY8 MMAB