Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:15:25 UTC |
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Update date | 2020-09-17 15:38:54 UTC |
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Primary ID | FDB022528 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | dTDP |
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Description | dTDP, also known as deoxy-TDP, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside diphosphates. These are pyrimidine nucleotides with a diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. dTDP is an extremely weak basic (essentially neutral) compound (based on its pKa). dTDP exists in all living species, ranging from bacteria to humans. Outside of the human body, dTDP has been detected, but not quantified in, several different foods, such as brussel sprouts, wheats, herbs and spices, papaya, and red raspberries. This could make dTDP a potential biomarker for the consumption of these foods. A thymidine phosphate having a diphosphate group at the 5'-position. |
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CAS Number | 491-97-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H16N2O11P2 |
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IUPAC name | {[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid |
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InChI Identifier | InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 |
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InChI Key | UJLXYODCHAELLY-XLPZGREQSA-N |
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Isomeric SMILES | CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O |
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Average Molecular Weight | 402.1884 |
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Monoisotopic Molecular Weight | 402.022932388 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside diphosphates. These are pyrimidine nucleotides with a diphosphate group linked to the ribose moiety lacking 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 | Pyrimidine nucleotides |
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Sub Class | Pyrimidine deoxyribonucleotides |
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Direct Parent | Pyrimidine 2'-deoxyribonucleoside diphosphates |
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Alternative Parents | |
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Substituents | - Pyrimidine 2'-deoxyribonucleoside diphosphate
- Organic pyrophosphate
- Pyrimidone
- Monoalkyl phosphate
- Hydropyrimidine
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Pyrimidine
- Alkyl phosphate
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Lactam
- Urea
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Industrial application: |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | dTDP, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004m-6922000000-78987adf8e4b2b4baa77 | Spectrum | Predicted GC-MS | dTDP, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dm-9341200000-af3e3a557688731137d2 | Spectrum | Predicted GC-MS | dTDP, non-derivatized, 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 - LC-ESI-QTOF , negative | splash10-0kdi-9720700000-003f87d03143415a6bf9 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-f02dc55e07c9935275d9 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-4901000000-bc16523808594ec9a806 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-5900000000-2199218952cf36a3e3a2 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-2607900000-696f76b41235895dc296 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9801000000-9bc55b2280dfcf3aed1d | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9100000000-d33e29452de0777eaa0d | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1100900000-bedafc8a6d3579ef1476 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9102100000-8cad78608dae5988a8c1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-0ff3218786dbaaac7dea | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0920500000-ccf96f505a327015ed67 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-2910000000-857f636dcd89f8378f36 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-2910000000-b95a62414e3f309b00bb | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 144320 |
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ChEMBL ID | CHEMBL259724 |
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KEGG Compound ID | C00363 |
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Pubchem Compound ID | 164628 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 18075 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB01274 |
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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 | 34750 |
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KNApSAcK ID | Not Available |
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HET ID | TYD |
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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 | |
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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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