1.0 2011-09-21 00:40:38 UTC 2015-07-21 06:58:01 UTC FDB024149 Cobinamide Cobinamide is an intermediate in porphyrin and chlorophyll metabolism. It is converted to adenosyl cobinamide via the enzyme cob(I)alamin adenosyltransferase [EC:2.5.1.17]. Adenosyl cobinamide is the third to last step in the synthesis of vitamin B12 coenzyme. [HMDB] Cbi Cob(I)inamide Cobinamid cobinamide 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 C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co++])\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.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. Metallotetrapyrroles Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Metallotetrapyrroles Aliphatic heteropolycyclic compounds 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 cobalt-corrinoid hexaamide Solid logp 0.93 ALOGPS logs -5.55 ALOGPS solubility 3.02e-03 g/l 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 C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co++])\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 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 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 HMDB06902 28956 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