1.0 2016-09-30 23:27:31 UTC 2020-04-22 15:19:03 UTC BMDB0006903 BMDB06903 Adenosyl cobinamide 5'-Deoxy-5'-adenosylcobinamide Adenosylcob(III)inamide C58H84CoN16O11 1240.3214 1239.583747804 (3R,4S,5S,9S,10S,15S,19R,20R,21R)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide (3R,4S,5S,9S,10S,15S,19R,20R,21R)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC5=C1N=CN=C5N)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O 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;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 KQXSPGAEBZWHMC-QMUWONGRSA-M belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Organic compounds Benzenoids Benzene and substituted derivatives Phenylpyruvic acid derivatives Phenylpyruvic acid derivatives 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Cinnamic acids Coumaric acids Enols Hydrocarbon derivatives Hydroxycinnamic acids Monocarboxylic acids and derivatives Organic oxides 1-hydroxy-2-unsubstituted benzenoid Aromatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cinnamic acid Cinnamic acid or derivatives Coumaric acid Coumaric acid or derivatives Enol Enol-phenylpyruvate Hydrocarbon derivative Hydroxycinnamic acid Hydroxycinnamic acid or derivatives Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Phenol Aromatic homomonocyclic compounds 2-hydroxy monocarboxylic acid phenols Solid logp -0.28 ALOGPS logs -5.33 ALOGPS logp -14 ChemAxon pka_strongest_acidic 12.49 ChemAxon pka_strongest_basic 3.92 ChemAxon iupac (3R,4S,5S,9S,10S,15S,19R,20R,21R)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide ChemAxon average_mass 1240.3214 ChemAxon mono_mass 1239.583747804 ChemAxon smiles [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC5=C1N=CN=C5N)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O 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;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 ChemAxon inchikey KQXSPGAEBZWHMC-QMUWONGRSA-M ChemAxon polar_surface_area 439.45 ChemAxon refractivity 319.33 ChemAxon polarizability 127.45 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon number_of_rings 11 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1238611 Specdb::MsMs 1238612 Specdb::MsMs 1238613 Specdb::MsMs 2422413 Specdb::MsMs 2422414 Specdb::MsMs 2422415 Specdb::NmrOneD 92112 Specdb::NmrOneD 92113 Specdb::NmrOneD 92114 Specdb::NmrOneD 92115 Specdb::NmrOneD 92116 Specdb::NmrOneD 92117 Specdb::NmrOneD 92118 Specdb::NmrOneD 92119 Specdb::NmrOneD 92120 Specdb::NmrOneD 92121 Specdb::NmrOneD 92122 Specdb::NmrOneD 92123 Specdb::NmrOneD 92124 Specdb::NmrOneD 92125 Specdb::NmrOneD 92126 Specdb::NmrOneD 92127 Specdb::NmrOneD 92128 Specdb::NmrOneD 92129 Specdb::NmrOneD 92130 Specdb::NmrOneD 92131 21864727 2480 BMDBP00537 Corrinoid adenosyltransferase Q58D49 MMAB Enzyme