1.0 2016-09-30 23:04:47 UTC 2020-04-22 15:12:20 UTC BMDB0003458 BMDB03458 Aquacobalamin Aquacob(III)alamin Aquocobalamin Aquocobalamin hydroxide Aquocobalamine Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobeta-aquacobamide vitamin-b12a Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-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-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoate Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-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-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoate Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-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-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoic acid Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1,.1,.1,]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)butanoate Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1,.1,.1,]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoate Cobalt(3+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1,.1,.1,]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1,3-benzodiazol-1-ylium 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)butanoic acid C72H105CoN16O20PS 1636.69 1635.647583 1-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-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-triuide 1-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-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-triuide 13422-52-1 [N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co-3]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O InChI=1S/C62H90N13O14P.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,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-2 NZRCMFDUKLMQKD-UHFFFAOYSA-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. Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Corrinoids Cobalamin derivatives Alkylthiols Alpha amino acid amides Alpha amino acids Amino acids Azacyclic compounds Benzenoids Benzimidazole ribonucleosides and ribonucleotides Benzimidazoles Carbene-type 1,3-dipolar compounds Carbonyl compounds Carboximidic acids Carboxylic acids Cysteine and derivatives Dialkyl phosphates Dicarboxylic acids and derivatives Fatty acids and conjugates Gamma-glutamyl peptides Glutamine and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Ketimines Metallotetrapyrroles Monoalkylamines Monosaccharide phosphates N-acyl amines N-acyl-alpha amino acids N-substituted imidazoles Oligopeptides Organic cations Organic cobalt salts Organic oxides Organopnictogen compounds Oxacyclic compounds Pentose phosphates Phosphoethanolamines Primary alcohols Primary carboxylic acid amides Pyrrolidines Pyrrolines Secondary alcohols Secondary carboxylic acid amides Tetrahydrofurans 1-ribofuranosylbenzimidazole Alcohol Alkyl phosphate Alkylthiol Alpha peptide Alpha-amino acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Benzimidazole Carbene-type 1,3-dipolar compound Carbonyl group Carboxamide group Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid derivative Cobalamin Cysteine or derivatives Dialkyl phosphate Dicarboxylic acid or derivatives Fatty acid Fatty acyl Fatty amide Gamma-glutamyl alpha peptide Glutamine or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imine Ketimine Metallotetrapyrrole skeleton Monosaccharide Monosaccharide phosphate N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-glycosyl compound N-substituted imidazole N-substituted-alpha-amino acid Organic cation Organic cobalt 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 monosaccharide Pentose phosphate Phosphoethanolamine Phosphoric acid ester Primary alcohol Primary aliphatic amine Primary amine Primary carboxylic acid amide Pyrrolidine Pyrroline Secondary alcohol Secondary carboxylic acid amide Tetrahydrofuran Solid logp -19 ChemAxon pka_strongest_acidic 1.27 ChemAxon pka_strongest_basic 9.31 ChemAxon iupac 1-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-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-triuide ChemAxon average_mass 1636.69 ChemAxon mono_mass 1635.647583 ChemAxon smiles [N+]12=C3C(C(C)(C1=C(C1=[N+]4C(C(CC(N)=O)(C)C1CCC(N)=O)(C)C1N5C6=C(C7=[N+](C(=C3)C(C)(C)C7CCC(N)=O)[Co-3]245(SCC(NC(CCC(C(=O)O)N)=O)C(=O)NCC(O)=O)[N+]2=CN(C3C(C(C(CO)O3)OP(O)(OC(C)CNC(=O)CCC6(C)C1CC(N)=O)=O)O)C1=CC(=C(C=C21)C)C)C)C)CC(N)=O)CCC(N)=O ChemAxon formula C72H105CoN16O20PS ChemAxon inchi InChI=1S/C62H90N13O14P.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,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+3/p-2 ChemAxon inchikey NZRCMFDUKLMQKD-UHFFFAOYSA-L ChemAxon polar_surface_area 572.99 ChemAxon refractivity 406.92 ChemAxon polarizability 160.09 ChemAxon rotatable_bond_count 27 ChemAxon acceptor_count 20 ChemAxon donor_count 15 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 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::NmrOneD 21982 Specdb::NmrOneD 21983 Specdb::NmrOneD 21984 Specdb::NmrOneD 21985 Specdb::NmrOneD 21986 Specdb::NmrOneD 21987 Specdb::NmrOneD 21988 Specdb::NmrOneD 21989 Specdb::NmrOneD 21990 Specdb::NmrOneD 21991 Specdb::NmrOneD 21992 Specdb::NmrOneD 21993 Specdb::NmrOneD 21994 Specdb::NmrOneD 21995 Specdb::NmrOneD 21996 Specdb::NmrOneD 21997 Specdb::NmrOneD 21998 Specdb::NmrOneD 21999 Specdb::NmrOneD 22000 Specdb::NmrOneD 22001 Specdb::MsMs 1317616 Specdb::MsMs 1317617 Specdb::MsMs 1317618 Specdb::MsMs 2544496 Specdb::MsMs 2544497 Specdb::MsMs 2544498 FDB023178 C00992 15852 36561