Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:40:38 UTC |
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Update date | 2015-07-21 06:58:01 UTC |
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Primary ID | FDB024149 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cobinamide |
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Description | Cobinamide belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Cobinamide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make cobinamide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cobinamide. |
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CAS Number | 13497-85-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C48H72CoN11O8 |
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IUPAC name | [(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-hydroxypropyl]carbamoyl}ethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltbis(ylium) |
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InChI Identifier | InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 |
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InChI Key | FEESAGIUMZGLMF-JFYQDRLCSA-M |
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Isomeric SMILES | C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@]2([H])N([Co++])\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 |
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Average Molecular Weight | 990.0874 |
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Monoisotopic Molecular Weight | 989.489733529 |
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Classification |
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Description | Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. |
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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 | Metallotetrapyrroles |
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Direct Parent | Metallotetrapyrroles |
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Alternative Parents | |
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Substituents | - Metallotetrapyrrole skeleton
- Fatty amide
- Fatty acyl
- Pyrrolidine
- Pyrroline
- Carboxamide group
- Ketimine
- Primary carboxylic acid amide
- Secondary alcohol
- Secondary carboxylic acid amide
- Carbene-type 1,3-dipolar compound
- Azacycle
- Carboxylic acid derivative
- Organic transition metal salt
- Alcohol
- Organic cobalt salt
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Imine
- Organic nitrogen compound
- Organic salt
- Hydrocarbon derivative
- Organic cation
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Not Available |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9702912 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05774 |
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Pubchem Compound ID | 11528127 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 28956 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB06902 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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