Record Information |
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Version | 2.0 |
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Creation Date | 2012-07-30 14:55:41 -0600 |
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Update Date | 2015-09-17 15:41:05 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | Cyanocobalamin |
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Description | B12 is the most chemically complex of all the vitamins. B12's structure is based on a corrin ring, which, although similar to the porphyrin ring found in heme, chlorophyll, and cytochrome, has two of the pyrrole rings directly bonded. The central metal ion is Co (cobalt). Vitamin B12 cannot be made by plants or by animals, as the only type of organisms that have the enzymes required for the synthesis of B12 are bacteria and archaea. Higher plants do not concentrate vitamin B 12 from the soil and so are a poor source of the substance as compared with animal tissues. |
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Structure | |
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Synonyms: | - Alphamine
- Anacobin
- Berubigen
- Betalin 12 Crystalline
- Betaline-12
- Betolvex
- Bevidox
- Bevidox concentrate
- Bevidox concentric acid
- Biocobalamine
- Byladoce
- Cabadon m
- Cobadoce forte
- Cobalin
- Cobavite
- Copharvit 5000
- Covit
- Crystamin
- Crystamine
- Crystimin
- Crystwel
- Cyano-B12
- Cyanobalamin concentrate
- Cyanobalamin concentric acid
- Cyanocob(III)alamin
- Cyanocobalamin
- Cyanocobalamin (JP15/USP)
- Cyanocobalamine
- Cyanocobalmin
- Cyanoject
- Cycobemin
- Cycolamin
- Cykobemin
- Cykobeminet
- Cyomin
- Cyredin
- Cytacon
- Cytamen
- Cytobion
- Depinar
- Dicopac
- Dimethylbenzimidazoylcobamide
- Distivit
- Docemine
- Docibin
- Docivit
- Dodecabee
- Dodecavite
- Dodex
- Duodecibin
- Embiol
- Emociclina
- Eritrone
- Erycytol
- Erythrotin
- Euhaemon
- Extrinsic factor
- Factor II
- Fermin
- Fresmin
- Hemomin
- Hepagon
- Hepavis
- Hepcovite
- Hydrobexan
- Hylugel plus
- Lactobacillus lactis dorner factor
- Macrabin
- Megabion
- Megalovel
- Milbedoce
- Millevit
- Nagravon
- Nascobal
- Nascobal (TN)
- Normocytin
- Novidroxin
- Pernaemon
- Pernaevit
- Pernipuron
- Plecyamin
- Poyamin
- Rebramin
- Redamina
- Redisol
- Rhodacryst
- Rubesol
- Rubramin
- Rubripca
- Rubrocitol
- Sytobex
- Vibalt
- Vibisone
- Virubra
- Vita-rubra
- Vitamin B12
- Vitamin B12 Preparation
- Vitarubin
- Vitral
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Chemical Formula: | C63H89CoN14O14P |
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Weight: | Average: 1356.3731 Monoisotopic: 1355.575230332 |
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InChI Key: | SEKGMJVHSBBHRD-WZHZPDAFSA-M |
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InChI: | InChI=1S/C62H90N13O14P.CN.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;1-2;/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 |
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CAS number: | 68-19-9 |
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IUPAC Name: | cyanocobalamin |
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Traditional IUPAC Name: | cyanocobalamin |
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SMILES: | OC[C@H]1O[C@@H]([C@H](O)[C@@H]1OP(O)(=O)O[C@]([H])(C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co]C#N)\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)[C@@H]1CCC(=O)N)N1C=NC2=CC(C)=C(C)C=C12 |
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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
- Glycosyl compound
- N-glycosyl compound
- Monosaccharide phosphate
- Pentose monosaccharide
- Benzimidazole
- Phosphoethanolamine
- Dialkyl phosphate
- Monosaccharide
- Fatty acyl
- N-substituted imidazole
- Organic phosphoric acid derivative
- Fatty amide
- Phosphoric acid ester
- Benzenoid
- Alkyl phosphate
- Heteroaromatic compound
- Imidazole
- Azole
- Pyrrolidine
- Pyrroline
- Tetrahydrofuran
- Carboxamide group
- Primary carboxylic acid amide
- Ketimine
- Secondary alcohol
- Secondary carboxylic acid amide
- Organic metal salt
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Organic 1,3-dipolar compound
- Transition metal cyanide salt
- Organic transition metal salt
- Organic salt
- Hydrocarbon derivative
- Organic transition metal moeity
- Imine
- Organometallic compound
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Primary alcohol
- 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: | 0 |
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Melting point: | >300 °C |
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Experimental Properties: | Property | Value | Source |
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Water Solubility: | 12.5 mg/mL [MERCK INDEX (1996)] | PhysProp |
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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: | adenosylcobalamin salvage from cobinamide | PW001884 | |
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KEGG Pathways: | Not Available |
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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: | Spectrum Type | Description | Splash Key | |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-2505000009-edb77b0741ab131f8e9c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-2903000005-7209eb5b1abfc27349e2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-2920000004-63934a026bb66dd6d2f5 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dj-4319000001-284fb8fc72f8ccc63196 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0912000001-6cad42b357edecf06495 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002b-7900000000-d146eb8a599bacc80954 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-0fc6a488f1be9c417828 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zmi-2097000000-ff8aea846c78c61c8849 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-007a-9500000000-229e183ee286be69cc43 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052s-0019000002-5c7fd3769fbb6bde0dd5 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08g0-1097000000-a17c21bdb2ecc6da8610 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01em-4890000011-4fe6c6d7508c45900ce6 | View in MoNA |
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MS | Mass Spectrum (Electron Ionization) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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References |
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References: | Not Available |
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Synthesis Reference: | Not Available |
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Material Safety Data Sheet (MSDS) | Download (PDF) |
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Links |
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External Links: | |
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