Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:06 UTC |
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Update date | 2019-11-26 03:06:34 UTC |
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Primary ID | FDB012323 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2'-Deoxyinosine |
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Description | Deoxyinosine, also known as D-ino or delta-ino, belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. Deoxyinosine is an extremely weak basic (essentially neutral) compound (based on its pKa). Deoxyinosine exists in all living species, ranging from bacteria to humans. Deoxyinosine has been detected, but not quantified in, a few different foods, such as green beans, pulses, and yellow wax beans. This could make deoxyinosine a potential biomarker for the consumption of these foods. Deoxyinosine is a potentially toxic compound. |
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CAS Number | 890-38-0 |
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Structure | |
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Synonyms | Synonym | Source |
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9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol | ChEBI | 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-9H-purin-6-ol | Generator | 9-(2-Deoxy-β-D-erythro-pentofuranosyl)-9H-purin-6-ol | Generator | 2'-Deoxyinosine | HMDB | 2-Deoxy-inosine | HMDB | 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one | HMDB | 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-hypoxanthine | HMDB | 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-hypoxanthine | HMDB | 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one | HMDB | 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-hypoxanthine | HMDB | D-Ino | HMDB | delta-Ino | HMDB | DInosine | HMDB | Deoxyribose-inosine | HMDB | Deoxyinosine | ChEBI | 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol | manual | 9-(2-Deoxyribofuranosyl)hypoxanthine | db_source | Hypoxanthine 2-deoxyriboside | db_source |
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Predicted Properties | |
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Chemical Formula | C10H12N4O4 |
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IUPAC name | 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol |
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InChI Identifier | InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 |
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InChI Key | VGONTNSXDCQUGY-RRKCRQDMSA-N |
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Isomeric SMILES | OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O |
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Average Molecular Weight | 252.23 |
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Monoisotopic Molecular Weight | 252.085854882 |
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Classification |
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Description | Belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. |
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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 | Purine 2'-deoxyribonucleosides |
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Direct Parent | Purine 2'-deoxyribonucleosides |
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Alternative Parents | |
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Substituents | - Purine 2'-deoxyribonucleoside
- Hypoxanthine
- Imidazopyrimidine
- Purine
- Hydroxypyrimidine
- N-substituted imidazole
- Pyrimidine
- Tetrahydrofuran
- Heteroaromatic compound
- Azole
- Imidazole
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Primary alcohol
- Organic nitrogen compound
- Organopnictogen compound
- 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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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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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 47.62%; H 4.80%; N 22.21%; O 25.37% | DFC |
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Melting Point | Mp 218° dec. | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 9.444 | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]30D -21 (c, 1 in H2O) | DFC |
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Spectroscopic UV Data | Not Available | |
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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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0f79-9300000000-1d2cd609ae1f49c1960f | Spectrum | GC-MS | 2'-Deoxyinosine, non-derivatized, GC-MS Spectrum | splash10-0udi-0933100000-09d719c947c60bf0f309 | Spectrum | GC-MS | 2'-Deoxyinosine, non-derivatized, GC-MS Spectrum | splash10-0zfr-0940000000-e72ee71b7bb48b638ddc | Spectrum | GC-MS | 2'-Deoxyinosine, 3 TMS, GC-MS Spectrum | splash10-0zfr-2930000000-4781d246f6996b2513f8 | Spectrum | GC-MS | 2'-Deoxyinosine, non-derivatized, GC-MS Spectrum | splash10-0udi-0933100000-09d719c947c60bf0f309 | Spectrum | GC-MS | 2'-Deoxyinosine, non-derivatized, GC-MS Spectrum | splash10-0zfr-0940000000-e72ee71b7bb48b638ddc | Spectrum | GC-MS | 2'-Deoxyinosine, non-derivatized, GC-MS Spectrum | splash10-0zfr-2930000000-4781d246f6996b2513f8 | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-059x-9460000000-45b38a8f7526df1e95a5 | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0v6u-8976000000-3868aac5f35f48870953 | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2'-Deoxyinosine, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-000i-0900000000-699f2e0add16852a454c | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-000i-1900000000-ab78094925c0c212f113 | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-000i-5900000000-f14b9bd6e2a698307815 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0290000000-5c34e254b55e1aa880cc | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0910000000-877252e0b2d402f920ab | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052u-3900000000-d17c7ebc047d144462a1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f79-0970000000-3ec5c5a89b8c9af39d7e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-0900000000-40c1b23e6815e6181307 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5l-3900000000-9d7c6bf0280c77658451 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0920000000-a304c7b397cc865f33d1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-984f375947cefdcfb884 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-0900000000-9bc9620b62695f652342 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-b2e36fb98660834d7d24 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-f660b2a54215a2689fa2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1900000000-4cf4a407cd370c6b4927 | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 58569 |
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ChEMBL ID | CHEMBL1229971 |
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KEGG Compound ID | C05512 |
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Pubchem Compound ID | 65058 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 28997 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00071 |
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CRC / DFC (Dictionary of Food Compounds) ID | HGH83-W:HGH83-W |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 45942 |
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KNApSAcK ID | Not Available |
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HET ID | 2ND |
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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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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 | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Adenosine deaminase | ADA | P00813 | Purine nucleoside phosphorylase | PNP | P00491 |
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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 | |
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