| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-17 19:24:10 UTC |
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| Updated at | 2020-11-18 16:39:36 UTC |
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| CannabisDB ID | CDB005248 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Thymidine 5'-triphosphate |
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| Description | Thymidine 5'-triphosphate, also known as TTP or DTHD5'ppp, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. Thymidine 5'-triphosphate or Thymidine 5'-triphosphate is one of the four nucleoside triphosphates that make up DNA. Thymidine 5'-triphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Thymidine 5'-triphosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, Thymidine 5'-triphosphate has been detected, but not quantified in, several different foods, such as elliott's blueberries, mamey sapotes, sesames, alliums, and sweet oranges. This could make thymidine 5'-triphosphate a potential biomarker for the consumption of these foods. Thymidine 5'-triphosphate is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 2'-Deoxythymidine triphosphate | ChEBI | | 5'-TTP | ChEBI | | Deoxy-TTP | ChEBI | | Deoxythymidine 5'-triphosphate | ChEBI | | Deoxythymidine triphosphate | ChEBI | | DTHD5'ppp | ChEBI | | PPPDT | ChEBI | | THYMIDINE-5'-triphosphATE | ChEBI | | TTP | ChEBI | | 2'-Deoxythymidine triphosphoric acid | Generator | | Deoxythymidine 5'-triphosphoric acid | Generator | | Deoxythymidine triphosphoric acid | Generator | | THYMIDINE-5'-triphosphoric acid | Generator | | Thymidine 5'-triphosphoric acid | Generator | | 2'-Deoxythymidine 5'-triphosphate | HMDB | | 5-Methyl-dUTP | HMDB | | dTTP | HMDB | | Thymidine mono(tetrahydrogen triphosphate) | HMDB | | Thymidine triphosphate | HMDB | | Thymidine 5'-triphosphate, magnesium salt | HMDB | | Thymidine 5'-triphosphate, trisodium salt | HMDB | | 2'-Deoxythymidine-5'-triphosphate | HMDB | | Thymidine 5'-triphosphate, p''-(32)p-labeled | HMDB | | 2’-Deoxythymidine 5’-triphosphate | HMDB | | 2’-Deoxythymidine triphosphate | HMDB | | 5’-TTP | HMDB | | Deoxythymidine 5’-triphosphate | HMDB | | Thymidine 5'-triphosphate | HMDB | | Thymidine 5’-triphosphate | HMDB |
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| Chemical Formula | C10H17N2O14P3 |
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| Average Molecular Weight | 482.17 |
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| Monoisotopic Molecular Weight | 481.9893 |
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| IUPAC Name | {[hydroxy({[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})phosphoryl]oxy}phosphonic acid |
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| Traditional Name | dTTP |
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| CAS Registry Number | 365-08-2 |
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| SMILES | CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O |
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| InChI Identifier | InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 |
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| InChI Key | NHVNXKFIZYSCEB-XLPZGREQSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate 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 triphosphates |
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| Alternative Parents | |
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| Substituents | - Pyrimidine 2'-deoxyribonucleoside triphosphate
- Pyrimidone
- Monoalkyl phosphate
- Hydropyrimidine
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Pyrimidine
- Alkyl phosphate
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Lactam
- Secondary alcohol
- Urea
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- 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: Source: Biological location: |
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| Role | Industrial application: |
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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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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Thymidine 5'-triphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9742300000-c721ba5109dede8a518b | Spectrum | | Predicted GC-MS | Thymidine 5'-triphosphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9305110000-bbc51754a929afc4eb54 | Spectrum | | Predicted GC-MS | Thymidine 5'-triphosphate, 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 - Quattro_QQQ 10V, Positive (Annotated) | splash10-001i-0000900000-d176c8e8a9bdb2d457e5 | 2012-07-24 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-001i-0000900000-d176c8e8a9bdb2d457e5 | 2012-07-24 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-00di-0900000000-970154df2a1ed9a84a2f | 2012-07-24 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 15V, negative | splash10-001i-0000900000-50c7a1492866ca00359d | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 18V, negative | splash10-001i-0200900000-dda4f6996cabd8db242f | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 20V, negative | splash10-053r-0602900000-0390bef6ad193f2b5004 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 23V, negative | splash10-0a59-0902600000-2f2a5a489951a9c68992 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 26V, negative | splash10-0a4i-0912200000-1d8c5b170f87fa6f2c9b | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 34V, negative | splash10-0a4i-1921100000-93f84465717aa16d3f7c | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 41V, negative | splash10-0a4i-2920000000-6d1131e45ff20126cf41 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 50V, negative | splash10-0a6r-5910000000-2a9eb44864392efb37c3 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 59V, negative | splash10-056r-9700000000-71a33ac9eaf4e714b558 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 73V, negative | splash10-004i-9200000000-0667d2c3d019b5ca17bc | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - n/a 33V, negative | splash10-001i-0209200000-ed0d460f9e1d08011f06 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - n/a 33V, negative | splash10-004i-9000000000-5ef060d5ec4b80c35c1a | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - n/a 33V, negative | splash10-0a4i-0190000000-e8bf71168cfd7e675dca | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - n/a 33V, negative | splash10-001r-0019000000-d84a6f61ca04e6970204 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 16V, negative | splash10-001i-0009000000-6f966eb3b101b9fadfbe | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 18V, negative | splash10-001i-0019000000-f7153b7fadabb2f7f79f | 2020-07-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-9c496d7377af5eb651b2 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-2901000000-99a48a5d17f022d6494c | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-4900000000-889ecd9966747af96efe | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-053i-1410900000-cc4f8db45f53046b5380 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-057r-9870100000-6cf02bd6b66f7b822525 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9100000000-cde9ec4f970230e9f180 | 2016-09-12 | View Spectrum |
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| NMR | | Type | Description | | View |
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| 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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| Pathways |
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| Pathways | | Name | SMPDB/Pathwhiz | KEGG | | Pyrimidine Metabolism |    |  | | Beta Ureidopropionase Deficiency |    | Not Available | | UMP Synthase Deficiency (Orotic Aciduria) |    | Not Available | | Dihydropyrimidinase Deficiency |    | Not Available | | MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy) |    | Not Available |
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| Protein Targets |
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| Enzymes | |
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| Transporters | Not Available |
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| Metal Bindings | |
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| Receptors | Not Available |
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| Transcriptional Factors | |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | HMDB0001342 |
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| DrugBank ID | DB02452 |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | FDB030841 |
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| KNApSAcK ID | C00019695 |
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| Chemspider ID | 58493 |
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| KEGG Compound ID | C00459 |
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| BioCyc ID | TTP |
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| BiGG ID | 35032 |
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| Wikipedia Link | Deoxythymidine_Triphosphate |
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| METLIN ID | Not Available |
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| PubChem Compound | 64968 |
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| PDB ID | Not Available |
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| ChEBI ID | 18077 |
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| References |
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| General References | Not Available |
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