1.0 2011-09-21 00:21:27 UTC 2015-07-21 06:57:25 UTC FDB022903 Glutathionylcobalamin Potentially one of the biologically important forms of Vitamin B12; formed rapidly from aquacobalamin [HMDB] Glutathionylcobalamin C72H104CoN16O20PS 1635.663 1634.640312244 129128-04-7 [N]=12C3=C(C)C4=[N]5C(C(CC(N)=O)(C)C4CCC(N)=O)(C)C4N6C7=C(C8=[N](C(=CC=1C(C3(C)CC(N)=O)CCC(N)=O)C(C)(C)C8CCC(N)=O)[Co+3]256(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N]1=CN(C2C(C(C(CO)O2)OP([O-])(OC(C)CNC(=O)CCC7(C)C4CC(N)=O)=O)O)C2=CC(=C(C=C12)C)C)C InChI=1S/C62H89N13O14P.C10H17N3O6S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q-1;;+5/p-2/b54-32-;; SHTFMKMISIDSLK-IGKGNRFDSA-L belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12. Cobalamin derivatives Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Corrinoids Aromatic heteropolycyclic compounds Alpha amino acid amides Alpha amino acids Amino acids Azacyclic compounds Benzenoids Benzimidazoles Carbonyl compounds Carboxamidines Carboxylic acids Cysteine and derivatives Dicarboxylic acids and derivatives Gamma-glutamyl peptides Glutamine and derivatives Hydrocarbon derivatives Lactams Metalloheterocyclic compounds Metallotetrapyrroles Monoalkylamines N-acyl amines N-acyl-alpha amino acids Oligopeptides Organic cations Organic cobalt salts Organic oxides Organic phosphoric acids and derivatives Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary alcohols Primary carboxylic acid amides Pyrrolidines Pyrrolines Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Alcohol Alpha peptide Alpha-amino acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amidine Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Benzimidazole Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid amidine Carboxylic acid derivative Cobalamin Cysteine or derivatives Dicarboxylic acid or derivatives Fatty acyl Fatty amide Gamma-glutamyl alpha peptide Glutamine or derivatives Hydrocarbon derivative Lactam Metalloheterocycle Metallotetrapyrrole skeleton Monosaccharide N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-substituted-alpha-amino acid Organic cation Organic cobalt salt Organic metal salt Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic transition metal salt Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose phosphate Primary alcohol Primary aliphatic amine Primary amine Primary carboxylic acid amide Pyrrolidine Pyrroline Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tetrahydrofuran Solid average_mass 1635.663 ChemAxon mono_mass 1634.640312244 ChemAxon smiles [N]=12C3=C(C)C4=[N]5C(C(CC(N)=O)(C)C4CCC(N)=O)(C)C4N6C7=C(C8=[N](C(=CC=1C(C3(C)CC(N)=O)CCC(N)=O)C(C)(C)C8CCC(N)=O)[Co+3]256(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N]1=CN(C2C(C(C(CO)O2)OP([O-])(OC(C)CNC(=O)CCC7(C)C4CC(N)=O)=O)O)C2=CC(=C(C=C12)C)C)C ChemAxon formula C72H104CoN16O20PS ChemAxon inchi InChI=1S/C62H89N13O14P.C10H17N3O6S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q-1;;+5/p-2/b54-32-;; ChemAxon inchikey SHTFMKMISIDSLK-IGKGNRFDSA-L ChemAxon polar_surface_area 638.06 ChemAxon refractivity 416.78 ChemAxon polarizability 161.55 ChemAxon rotatable_bond_count 27 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 2 ChemAxon formal_charge 2 ChemAxon HMDB02202 #<Reference:0x000055ce3242bca0> #<Reference:0x000055ce3242bae8> #<Reference:0x000055ce3242b930> 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