1.0 2016-09-30 23:04:36 UTC 2020-06-04 20:39:14 UTC BMDB0003429 BMDB03429 Cob(I)alamin Cob(I)alamin, also known as vitamin b-12S or hydrido-cobalamin, 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. Cob(I)alamin is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cob(I)alamin has been found to be associated with the diseases known as dimethylglycine dehydrogenase deficiency; also cob(i)alamin has been linked to the inborn metabolic disorders including cobalamin malabsorption. Vitamin b-12S Vitamin b12S Cyanocobalamin Hydrido-cobalamin Hydridocobalamin C62H89CoN13O14P 1330.378 1329.572151 (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1,1-tetrauide (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1,1-tetrauide 18534-66-2 [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N+](C5=CC(C)=C(C)C=C45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O InChI=1S/C62H90N13O14P.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;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 OMAOKVYASDIYQG-DSRCUDDDSA-M 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. Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Corrinoids Cobalamin derivatives Azacyclic compounds Benzenoids Benzimidazole ribonucleosides and ribonucleotides Benzimidazoles Carboximidic acids Dialkyl phosphates Dialkylamines Enamines Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Ketimines Metallotetrapyrroles Monosaccharide phosphates N-substituted imidazoles Organic cobalt salts Organic oxides Organic zwitterions Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary alcohols Propargyl-type 1,3-dipolar organic compounds Pyrrolidines Pyrrolines Secondary alcohols Tetrahydrofurans 1-ribofuranosylbenzimidazole Alcohol Alkyl phosphate Amine Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Benzimidazole Carboximidic acid Carboximidic acid derivative Cobalamin Dialkyl phosphate Enamine Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imine Ketimine Metallotetrapyrrole skeleton Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic 1,3-dipolar compound Organic cobalt salt Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic transition metal salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Pentose phosphate Phosphoric acid ester Primary alcohol Propargyl-type 1,3-dipolar organic compound Pyrrolidine Pyrroline Secondary alcohol Secondary aliphatic amine Secondary amine Tetrahydrofuran Aromatic heteropolycyclic compounds cobalamin Solid logp -14 ChemAxon pka_strongest_acidic 1.82 ChemAxon pka_strongest_basic -0.55 ChemAxon iupac (10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1,1-tetrauide ChemAxon average_mass 1330.378 ChemAxon mono_mass 1329.572151 ChemAxon smiles [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N+](C5=CC(C)=C(C)C=C45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O ChemAxon formula C62H89CoN13O14P ChemAxon inchi InChI=1S/C62H90N13O14P.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;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 ChemAxon inchikey OMAOKVYASDIYQG-DSRCUDDDSA-M ChemAxon polar_surface_area 414.17 ChemAxon refractivity 338.59 ChemAxon polarizability 134.39 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 13 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 12 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1273129 Specdb::MsMs 1273130 Specdb::MsMs 1273131 Specdb::MsMs 1388119 Specdb::MsMs 1388120 Specdb::MsMs 1388121 Specdb::MsMs 2265972 Specdb::MsMs 2265973 Specdb::MsMs 2265974 Specdb::MsMs 3076839 Specdb::MsMs 3076840 Specdb::MsMs 3076841 Specdb::NmrOneD 21862 Specdb::NmrOneD 21863 Specdb::NmrOneD 21864 Specdb::NmrOneD 21865 Specdb::NmrOneD 21866 Specdb::NmrOneD 21867 Specdb::NmrOneD 21868 Specdb::NmrOneD 21869 Specdb::NmrOneD 21870 Specdb::NmrOneD 21871 Specdb::NmrOneD 21872 Specdb::NmrOneD 21873 Specdb::NmrOneD 21874 Specdb::NmrOneD 21875 Specdb::NmrOneD 21876 Specdb::NmrOneD 21877 Specdb::NmrOneD 21878 Specdb::NmrOneD 21879 Specdb::NmrOneD 21880 Specdb::NmrOneD 21881 Milk 0.00286 uM Raw milk. Samples taken in March Int. Dairy Journal 4 (1994) 161-172 FDB021826 21864800 53477772 C00853 15982 36205 Int. Dairy Journal 4 (1994) 161-172 BMDBP00414 Methionine synthase Q4JIJ3 MTR Enzyme