Record Information |
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Version | 2.0 |
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Creation Date | 2012-05-31 14:08:02 -0600 |
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Update Date | 2015-06-03 15:54:51 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | Cob(II)alamin |
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Description | Cob(II)alamin is the product of reduction catalyzed by the microsomal enzyme. It is an intermediate of porphyrin and chlorophyll metabolism. (KEGG) |
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Structure | |
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Synonyms: | - Cbl
- Co(I)-Cobalamine
- Cob(2)alamin
- Cob(II)alamin
- Cobalamin
- Cobinamide-Co(1+)
- Vitamin B12
- Vitamin B12r
- Vitamin B12
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Chemical Formula: | C62H89CoN13O14P |
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Weight: | Average: 1330.3557 Monoisotopic: 1329.572156327 |
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InChI Key: | QDYKIIMTNDYRAM-UHFFFAOYSA-M |
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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;+4/p-1 |
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CAS number: | 14463-33-3 |
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IUPAC Name: | λ⁴-cobalt(4+) ion 1-[(2S,3R,4S,5R)-4-[({[(2R)-1-({3-[(1R,3R,8S,13S,14S,18S,19S)-8,13-bis(2-carboximidatoethyl)-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-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]-1-hydroxypropylidene}amino)propan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium |
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Traditional IUPAC Name: | λ⁴-cobalt(4+) ion 1-[(2S,3R,4S,5R)-4-({[(2R)-1-({3-[(1R,3R,8S,13S,14S,18S,19S)-8,13-bis(2-carboximidatoethyl)-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-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]-1-hydroxypropylidene}amino)propan-2-yl]oxy(hydroxy)phosphoryl}oxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium |
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SMILES: | [Co+4].[H][C@@](C)(CN=C(O)CCC1(C)C2=NC([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC(O)=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O |
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Chemical Taxonomy |
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Description | 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. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrapyrroles and derivatives |
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Sub Class | Corrinoids |
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Direct Parent | Cobalamin derivatives |
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Alternative Parents | |
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Substituents | - Cobalamin
- Metallotetrapyrrole skeleton
- 1-ribofuranosylbenzimidazole
- Pentose phosphate
- N-glycosyl compound
- Glycosyl compound
- Pentose monosaccharide
- Monosaccharide phosphate
- Benzimidazole
- Dialkyl phosphate
- Benzenoid
- Alkyl phosphate
- Phosphoric acid ester
- Organic phosphoric acid derivative
- N-substituted imidazole
- Monosaccharide
- Heteroaromatic compound
- Tetrahydrofuran
- Pyrroline
- Pyrrolidine
- Imidazole
- Azole
- Secondary alcohol
- Ketimine
- Oxacycle
- Azacycle
- Organic transition metal salt
- Secondary amine
- Enamine
- Secondary aliphatic amine
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic cobalt salt
- Organic salt
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Imine
- Amine
- Alcohol
- Organic cation
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State: | Solid |
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Charge: | 3 |
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Melting point: | Not Available |
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Experimental Properties: | |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations: | Cytoplasm |
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Reactions: | |
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SMPDB Pathways: | Not Available |
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KEGG Pathways: | - Porphyrin and chlorophyll metabolism ec00860
- Riboflavin metabolism ec00740
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EcoCyc Pathways: | Not Available |
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Concentrations |
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| Not Available |
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Spectra |
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Spectra: | Not Available |
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References |
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References: | - Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
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Synthesis Reference: | Kraeutler, Bernhard; Keller, Walter; Kratky, Christoph. Coenzyme B12 chemistry: the crystal and molecular structure of cob(II)alamin. Journal of the American Chemical Society (1989), 111(24), 8936-8. |
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Material Safety Data Sheet (MSDS) | Not Available |
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Links |
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External Links: | |
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