| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:52:05 UTC |
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| Update Date | 2020-06-04 20:39:44 UTC |
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| BMDB ID | BMDB0002174 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Cobalamin |
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| Description | Cobalamin, also known as cobalamin (iii) or vitamin B12, 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 is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cobalamin exists in all eukaryotes, ranging from yeast to humans. |
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| Structure | |
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| Synonyms | | Value | Source |
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| alpha-(5,6-Dimethylbenzimidazolyl)cobamide | ChEBI | | Cbl | ChEBI | | Cobalamin (III) | ChEBI | | Cobalamin(1+) | ChEBI | | Cobalamin(III) | ChEBI | | a-(5,6-Dimethylbenzimidazolyl)cobamide | Generator | | Α-(5,6-dimethylbenzimidazolyl)cobamide | Generator | | 5,6-Dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole | HMDB | | 5,6-Dimethyl-1-a-D-ribofuranosylbenzimidazole | HMDB | | 5,6-Dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazole | HMDB | | 5,6-Dimethyl-1-alpha-delta-ribofuranosylbenzimidazole | HMDB | | Cob(III)alamin | HMDB | | Cobalamine | HMDB | | Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-ester | HMDB | | Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-ester with 5,6-dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazole | HMDB | | Hydroxomin | HMDB | | Rubivite | HMDB | | Rubratope-57 | HMDB | | Rubratope-60 | HMDB | | Ruvite | HMDB | | Vitamin b12 | HMDB | | b 12, Vitamin | HMDB | | b12, Vitamin | HMDB | | Cobalamins | HMDB | | Cyanocobalamin | HMDB | | Eritron | HMDB | | Vitamin b 12 | HMDB |
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| Chemical Formula | C62H88CoN13O14P |
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| Average Molecular Weight | 1329.369 |
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| Monoisotopic Molecular Weight | 1328.563777 |
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| IUPAC Name | (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)-46-hydroxy-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-diuid-15-olate |
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| Traditional Name | (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)-46-hydroxy-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-diuid-15-olate |
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| CAS Registry Number | 13408-78-1 |
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| 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](O)[C@H](O[C@@H]4CO)N4C=[N+](C5=CC(C)=C(C)C=C45)[Co--]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 |
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| InChI Identifier | 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;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 |
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| InChI Key | NSLAUEAQDBERRV-DSRCUDDDSA-L |
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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
- Monosaccharide phosphate
- Pentose monosaccharide
- Benzimidazole
- Phosphoethanolamine
- Dialkyl phosphate
- Monosaccharide
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Benzenoid
- Fatty amide
- Fatty acyl
- Pyrroline
- Pyrrolidine
- Imidazole
- Azole
- Tetrahydrofuran
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Secondary alcohol
- Primary carboxylic acid amide
- Carboxamide group
- Ketimine
- Oxacycle
- Azacycle
- Organic transition metal salt
- Carbene-type 1,3-dipolar compound
- Carboxylic acid derivative
- Alcohol
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Imine
- Primary alcohol
- Organic salt
- Organic cobalt salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic cation
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Detected and Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Membrane
- Myelin sheath
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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| General References | - Gaucheron F: Milk and dairy products: a unique micronutrient combination. J Am Coll Nutr. 2011 Oct;30(5 Suppl 1):400S-9S. [PubMed:22081685 ]
- A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
- Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. (2007). Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113 doi: 10.1016/j.smallrumres.2006.09.013. Small Ruminant Research.
- R. A. Collins A. E. Harper M. Schreiber C. A. Elvehjem (1951). R. A. Collins A. E. Harper M. Schreiber C. A. Elvehjem. 1951. The Folic Acid and Vitamin B12 Content of the Milk of Various Species. The Journal of Nutrition, Volume 43, Issue 2 Pages 313–321,. The Journal of Nutrition.
- USDA Food Composition Databases [Link]
- Fooddata+, The Technical University of Denmark (DTU) [Link]
- Fooddata+, The Technical University of Denmark (DTU) [Link]
- Fooddata+, The Technical University of Denmark (DTU) [Link]
- Fooddata+, The Technical University of Denmark (DTU) [Link]
- Fooddata+, The Technical University of Denmark (DTU) [Link]
- Fooddata+, The Technical University of Denmark (DTU) [Link]
- Fooddata+, The Technical University of Denmark (DTU) [Link]
- Fooddata+, The Technical University of Denmark (DTU) [Link]
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