1.0 2016-09-30 23:27:30 UTC 2020-04-22 15:19:03 UTC BMDB0006902 BMDB06902 Cobinamide Cbi Cob(I)inamide Cobinamid Cobinamide dihydrate Diaquocobinamide C48H72CoN11O8 990.0874 989.489733529 [(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}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(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium) [(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}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(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium) 13497-85-3 [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++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O InChI=1S/C48H73N11O8.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;/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);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 FEESAGIUMZGLMF-JFYQDRLCSA-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 Azacyclic compounds Carbene-type 1,3-dipolar compounds Carbonyl compounds Fatty amides Hydrocarbon derivatives Ketimines Organic cations Organic cobalt salts Organic oxides Organopnictogen compounds Primary carboxylic acid amides Pyrrolidines Pyrrolines Secondary alcohols Secondary carboxylic acid amides Alcohol Aliphatic heteropolycyclic compound Azacycle Carbene-type 1,3-dipolar compound Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty amide Hydrocarbon derivative Imine Ketimine Metallotetrapyrrole skeleton 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 Primary carboxylic acid amide Pyrrolidine Pyrroline Secondary alcohol Secondary carboxylic acid amide Aliphatic heteropolycyclic compounds cobalt-corrinoid hexaamide Solid logp 0.93 ALOGPS logs -5.55 ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 14.99 ChemAxon pka_strongest_basic 8.8 ChemAxon iupac [(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}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(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium) ChemAxon average_mass 990.0874 ChemAxon mono_mass 989.489733529 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++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O ChemAxon formula C48H72CoN11O8 ChemAxon inchi InChI=1S/C48H73N11O8.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;/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);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 ChemAxon inchikey FEESAGIUMZGLMF-JFYQDRLCSA-M ChemAxon polar_surface_area 348.19 ChemAxon refractivity 252.9 ChemAxon polarizability 103.09 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 5 ChemAxon formal_charge 2 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 92092 Specdb::NmrOneD 92093 Specdb::NmrOneD 92094 Specdb::NmrOneD 92095 Specdb::NmrOneD 92096 Specdb::NmrOneD 92097 Specdb::NmrOneD 92098 Specdb::NmrOneD 92099 Specdb::NmrOneD 92100 Specdb::NmrOneD 92101 Specdb::NmrOneD 92102 Specdb::NmrOneD 92103 Specdb::NmrOneD 92104 Specdb::NmrOneD 92105 Specdb::NmrOneD 92106 Specdb::NmrOneD 92107 Specdb::NmrOneD 92108 Specdb::NmrOneD 92109 Specdb::NmrOneD 92110 Specdb::NmrOneD 92111 FDB024149 11528127 9702912 28956 C05774 BMDBP00537 Corrinoid adenosyltransferase Q58D49 MMAB Enzyme