| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:50 UTC |
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| Update date | 2019-11-26 03:05:27 UTC |
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| Primary ID | FDB011802 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Inosine |
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| Description | Inosine belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Inosine is an extremely weak basic (essentially neutral) compound (based on its pKa). Inosine is found, on average, in the highest concentration within milk (cow). Inosine has also been detected, but not quantified in, several different foods, such as climbing beans, garland chrysanthemums, acerola, olives, and lemons. This could make inosine a potential biomarker for the consumption of these foods. |
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| CAS Number | 58-63-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C30H36N12O15 |
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| IUPAC name | tris(2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol) |
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| InChI Identifier | InChI=1S/3C10H12N4O5/c3*15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h3*2-4,6-7,10,15-17H,1H2,(H,11,12,18) |
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| InChI Key | NAZZGEPJWLXKQI-UHFFFAOYSA-N |
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| Isomeric SMILES | OCC1OC(C(O)C1O)N1C=NC2=C1NC=NC2=O.OCC1OC(C(O)C1O)N1C=NC2=C1N=CNC2=O.OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2O |
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| Average Molecular Weight | 804.6782 |
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| Monoisotopic Molecular Weight | 804.242308542 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Nucleosides, nucleotides, and analogues |
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| Class | Purine nucleosides |
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| Sub Class | Not Available |
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| Direct Parent | Purine nucleosides |
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| Alternative Parents | |
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| Substituents | - Purine nucleoside
- Glycosyl compound
- N-glycosyl compound
- 6-oxopurine
- Hypoxanthine
- Purinone
- Imidazopyrimidine
- Purine
- Pyrimidone
- Monosaccharide
- N-substituted imidazole
- Pyrimidine
- Azole
- Imidazole
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Solid | |
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| Physical Description | Not Available | |
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| Mass Composition | C 44.78%; H 4.51%; N 20.89%; O 29.82% | DFC |
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| Melting Point | Mp 215° dec. | DFC |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | 15.8 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Experimental logP | -2.10 | HANSCH,C ET AL. (1995) |
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| Experimental pKa | pKa3 12.5 (25°) | DFC |
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| Isoelectric point | Not Available | |
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| Charge | 0 | |
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| Optical Rotation | [a]18D -49.2 (c, 0.9 in H2O) | DFC |
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| Spectroscopic UV Data | [neutral] lmax 249 (e 12200) (H2O) (pH 6) | DFC |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | Not Available |
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| External Links |
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| ChemSpider ID | 5799 |
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| ChEMBL ID | CHEMBL1556 |
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| KEGG Compound ID | C00294 |
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| Pubchem Compound ID | 6021 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 17596 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | DB04335 |
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| HMDB ID | HMDB00195 |
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| CRC / DFC (Dictionary of Food Compounds) ID | GZH66-L:GZH66-L |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | HYPOXANTHOSINE|INOSINE |
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| BIGG ID | 34525 |
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| KNApSAcK ID | C00019692 |
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| HET ID | NOS |
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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 | Inosine |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | |
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| Enzymes | | Name | Gene Name | UniProt ID |
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| Adenosine deaminase | ADA | P00813 | | Purine nucleoside phosphorylase | PNP | P00491 | | Cytosolic 5'-nucleotidase 3 | NT5C3 | Q9H0P0 |
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| Pathways | |
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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 | show |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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