1.0 2016-10-03 18:33:49 UTC 2020-04-22 15:48:56 UTC BMDB0012184 BMDB12184 Adenosyl cobinamide phosphate Adenosyl cobinamide phosphoric acid Adenosylcobinamide phosphoric acid Adenosyl cobinamide phosphate C58H85CoN16O14P 1320.3013 1319.550078214 (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)-3,4,7,9,14,14,17,19-octamethyl-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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)-3,4,7,9,14,14,17,19-octamethyl-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)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;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);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 MQCMBMUJJHSGIF-QMUWONGRSA-M belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Metallotetrapyrroles Metallotetrapyrroles 1,2-diols 5'-deoxyribonucleosides 6-aminopurines Amino acids and derivatives Aminopyrimidines and derivatives Azacyclic compounds Carbonyl compounds Fatty amides Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Metalloheterocyclic compounds Monoalkyl phosphates N-substituted imidazoles Organic cations Organic oxides Organic transition metal salts Organopnictogen compounds Organotransition metal compounds Oxacyclic compounds Pentoses Phosphoethanolamines Primary amines Primary carboxylic acid amides Pyrrolidines Pyrrolines Secondary alcohols Secondary carboxylic acid amides Tetrahydrofurans Transition metal alkyls 1,2-diol 5'-deoxyribonucleoside 6-aminopurine Alcohol Alkyl phosphate 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 Metalloheterocycle Metallotetrapyrrole skeleton Monoalkyl phosphate Monosaccharide N-glycosyl compound N-substituted imidazole Organic cation Organic metal salt Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic transition metal moeity Organic transition metal salt Organometallic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Phosphoethanolamine Phosphoric acid ester Primary amine Primary carboxylic acid amide Purine Pyrimidine Pyrrolidine Pyrroline Secondary alcohol Secondary carboxylic acid amide Tetrahydrofuran Transition metal alkyl Aromatic heteropolycyclic compounds O-phosphocorrinoid adenosines Solid logp -0.04 ALOGPS logs -5.16 ALOGPS logp -14 ChemAxon pka_strongest_acidic 1.51 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)-3,4,7,9,14,14,17,19-octamethyl-19-(2-{[(2R)-2-(phosphonooxy)propyl]carbamoyl}ethyl)-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 1320.3013 ChemAxon mono_mass 1319.550078214 ChemAxon smiles C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O ChemAxon formula C58H85CoN16O14P ChemAxon inchi InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)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;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);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 MQCMBMUJJHSGIF-QMUWONGRSA-M ChemAxon polar_surface_area 485.98 ChemAxon refractivity 330.2 ChemAxon polarizability 131.82 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 18 ChemAxon donor_count 12 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 1247578 Specdb::MsMs 1247579 Specdb::MsMs 1247580 Specdb::MsMs 2508622 Specdb::MsMs 2508623 Specdb::MsMs 2508624 Specdb::NmrOneD 11502 Specdb::NmrOneD 11503 Specdb::NmrOneD 11504 Specdb::NmrOneD 11505 Specdb::NmrOneD 11506 Specdb::NmrOneD 11507 Specdb::NmrOneD 11508 Specdb::NmrOneD 11509 Specdb::NmrOneD 11510 Specdb::NmrOneD 11511 Specdb::NmrOneD 11512 Specdb::NmrOneD 11513 Specdb::NmrOneD 11514 Specdb::NmrOneD 11515 Specdb::NmrOneD 11516 Specdb::NmrOneD 11517 Specdb::NmrOneD 11518 Specdb::NmrOneD 11519 Specdb::NmrOneD 11520 Specdb::NmrOneD 11521 21864728 2481