1.0 2011-09-21 00:40:39 UTC 2015-07-21 06:58:01 UTC FDB024151 Cob(I)yrinate a,c diamide Cob(I)yrinate a,c diamide is an intermediate in porphyrin and chlorophyll metabolism. It is the sixth to last step in the synthesis of vitamin B12 coenzyme and is converted from Cob(II)yrinate a,c diamide via the enzyme cob(II)yrinic acid a,c-diamide reductase [EC:1.16.8.1]. It is then converted to adenosyl cobyrinate a,c diamide via the enzyme cob(I)alamin adenosyltransferase [EC:2.5.1.17]. [HMDB] Cob(I)yrinate a,c-diamide Cob(I)yrinate diamide Cob(I)yrinic acid a,c-diamide Cob(I)yrinic acid diamide C45H61CoN6O12 936.932 936.36794664 [(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt [(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt [Co]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=NC([C@H](CC(O)=O)[C@@]5(C)CCC(O)=O)[C@@]1(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(O)=O)\[C@@H](CCC(O)=O)C4(C)C)/[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1 NKLHEMWEQJCPPF-YYYLUSCNSA-M belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. Precorrins Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Corrinoids Aliphatic heteropolycyclic compounds Azacyclic compounds Carbonyl compounds Carboxylic acids Fatty amides Hydrocarbon derivatives Ketimines Metallotetrapyrroles Organic oxides Organic transition metal salts Organopnictogen compounds Pentacarboxylic acids and derivatives Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Pyrrolidines Pyrrolines Aliphatic heteropolycyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty amide Hydrocarbon derivative Imine Ketimine Metallotetrapyrrole skeleton Organic 1,3-dipolar compound Organic metal salt Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic transition metal salt Organonitrogen compound Organooxygen compound Organopnictogen compound Pentacarboxylic acid or derivatives Precorrin Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Pyrrolidine Pyrroline Solid logp 1.01 ALOGPS logs -4.39 ALOGPS solubility 3.81e-02 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 3.02 ChemAxon pka_strongest_basic 8.85 ChemAxon iupac [(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt ChemAxon average_mass 936.932 ChemAxon mono_mass 936.36794664 ChemAxon smiles [Co]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=NC([C@H](CC(O)=O)[C@@]5(C)CCC(O)=O)[C@@]1(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(O)=O)\[C@@H](CCC(O)=O)C4(C)C)/[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O ChemAxon formula C45H61CoN6O12 ChemAxon inchi InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1 ChemAxon inchikey NKLHEMWEQJCPPF-YYYLUSCNSA-M ChemAxon polar_surface_area 313 ChemAxon refractivity 228.49 ChemAxon polarizability 94.22 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 16 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 150560 Specdb::NmrOneD 150561 Specdb::NmrOneD 150562 Specdb::NmrOneD 150563 Specdb::NmrOneD 150564 Specdb::NmrOneD 150565 Specdb::NmrOneD 150566 Specdb::NmrOneD 150567 Specdb::NmrOneD 150568 Specdb::NmrOneD 150569 Specdb::NmrOneD 150570 Specdb::NmrOneD 150571 Specdb::NmrOneD 150572 Specdb::NmrOneD 150573 Specdb::NmrOneD 150574 Specdb::NmrOneD 150575 Specdb::NmrOneD 150576 Specdb::NmrOneD 150577 Specdb::NmrOneD 150578 Specdb::NmrOneD 150579 Specdb::MsMs 322321 Specdb::MsMs 322322 Specdb::MsMs 322323 Specdb::MsMs 370192 Specdb::MsMs 370193 Specdb::MsMs 370194 Specdb::MsMs 2442613 Specdb::MsMs 2442614 Specdb::MsMs 2442615 Specdb::MsMs 2519334 Specdb::MsMs 2519335 Specdb::MsMs 2519336 HMDB06904 28531 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 Animal Capra hircus 9925 Domestic pig Type 1 Animal Sus scrofa domesticus 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