1.0 2020-04-20 20:18:25 UTC 2025-11-19 03:11:43 UTC FDB112386 Hydroxocobalamin C62H89CoN13O15P 1346.3551 1345.567070949 (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)-1,46-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-triuid-15-olate (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)-1,46-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-triuid-15-olate [N+]1=2[Co-3]345([N+]6=C7[C@H]([C@@](CC(=O)N)(C)[C@@]6([C@@]6(N3C(=C(C)C3=[N+]4C(C(C)(C)[C@@H]3CCC(=O)N)=CC3=[N+]5C(=C7C)[C@@](CC(=O)N)([C@@H]3CCC(=O)N)C)[C@@](C)([C@H]6CC(=O)N)CCC(NC[C@@H](C)OP(=O)(O[C@@H]3[C@H](O[C@H](N(C4=CC(=C(C=C14)C)C)C=2)[C@@H]3O)CO)[O-])=O)[H])C)CCC(=O)N)O[H] InChI=1S/C62H90N13O14P.Co.H2O/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);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 YOZNUFWCRFCGIH-WZHZPDAFSA-K 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 Azacyclic compounds Benzenoids Benzimidazole ribonucleosides and ribonucleotides Benzimidazoles Carbonyl compounds Dialkyl phosphates Fatty amides 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 Phosphoethanolamines Primary alcohols Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Pyrrolidines Pyrrolines Secondary alcohols Secondary carboxylic acid amides Tetrahydrofurans 1-ribofuranosylbenzimidazole Alcohol Alkyl phosphate Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Benzimidazole Carbonyl group Carboxamide group Carboxylic acid derivative Cobalamin Dialkyl phosphate Fatty acyl Fatty amide 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 metal 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 Phosphoethanolamine Phosphoric acid ester Primary alcohol Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Pyrrolidine Pyrroline Secondary alcohol Secondary carboxylic acid amide Tetrahydrofuran cobalamins 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)-1,46-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-triuid-15-olate ChemAxon average_mass 1346.3551 ChemAxon mono_mass 1345.567070949 ChemAxon smiles [N+]1=2[Co-3]345([N+]6=C7[C@H]([C@@](CC(=O)N)(C)[C@@]6([C@@]6(N3C(=C(C)C3=[N+]4C(C(C)(C)[C@@H]3CCC(=O)N)=CC3=[N+]5C(=C7C)[C@@](CC(=O)N)([C@@H]3CCC(=O)N)C)[C@@](C)([C@H]6CC(=O)N)CCC(NC[C@@H](C)OP(=O)(O[C@@H]3[C@H](O[C@H](N(C4=CC(=C(C=C14)C)C)C=2)[C@@H]3O)CO)[O-])=O)[H])C)CCC(=O)N)O[H] ChemAxon formula C62H89CoN13O15P ChemAxon inchi InChI=1S/C62H90N13O14P.Co.H2O/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);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 ChemAxon inchikey YOZNUFWCRFCGIH-WZHZPDAFSA-K ChemAxon polar_surface_area 437.23 ChemAxon refractivity 340.03 ChemAxon polarizability 135.56 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 14 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 2039 Specdb::NmrOneD 5204 Specdb::NmrOneD 116158 Specdb::NmrOneD 116159 Specdb::NmrOneD 116160 Specdb::NmrOneD 116161 Specdb::NmrOneD 116162 Specdb::NmrOneD 116163 Specdb::NmrOneD 116164 Specdb::NmrOneD 116165 Specdb::NmrOneD 116166 Specdb::NmrOneD 116167 Specdb::NmrOneD 116168 Specdb::NmrOneD 116169 Specdb::NmrOneD 116170 Specdb::NmrOneD 116171 Specdb::NmrOneD 116172 Specdb::NmrOneD 116173 Specdb::NmrOneD 116174 Specdb::NmrOneD 116175 Specdb::NmrOneD 116176 Specdb::NmrOneD 116177 Specdb::MsMs 289552 Specdb::MsMs 289553 Specdb::MsMs 289554 Specdb::MsMs 328993 Specdb::MsMs 328994 Specdb::MsMs 328995 Specdb::MsMs 1448425 Specdb::MsMs 1448426 Specdb::MsMs 1448427 Specdb::MsMs 2682456 Specdb::MsMs 2682457 Specdb::MsMs 2682458 Specdb::MsMs 3022383 Specdb::MsMs 3022384 Specdb::MsMs 3022385 HMDB0014345 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