Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 23:01:12 UTC |
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Update Date | 2020-05-21 16:26:58 UTC |
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BMDB ID | BMDB0002666 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Thiamine monophosphate |
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Description | Thiamine monophosphate, also known as thiamine monophosphate or thiamine monophosphate, belongs to the class of organic compounds known as thiamine monophosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group. Thiamine monophosphate is possibly soluble (in water) and a very strong basic compound (based on its pKa). Thiamine monophosphate exists in all eukaryotes, ranging from yeast to humans. Thiamine monophosphate can be biosynthesized from thiamine pyrophosphate; which is catalyzed by the enzyme cancer-related nucleoside-triphosphatase. In cattle, thiamine monophosphate is involved in the metabolic pathway called the thiamine metabolism pathway. |
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Structure | |
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Synonyms | Value | Source |
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THIAMIN phosphATE | ChEBI | THIAMIN phosphoric acid | Generator | Thiamine monophosphoric acid | Generator | Aneurin-monophosphorsaeureester | HMDB | Aneurine monophosphate | HMDB | Monofosfotiamina | HMDB | monoPhosphoric ester OF thiamine | HMDB | Monophosphothiamine | HMDB | Monophosphothiaminum | HMDB | Phosphothiaminum | HMDB | Thiamin dihydrogenphosphate | HMDB | Thiamin monophosphate | HMDB | Thiamine monophosphate dihydrate | HMDB | Thiamine phosphate | HMDB | Tiamina monofosfato | HMDB | TMP | HMDB | monoPhosphate, thiamine | HMDB | Phosphoester, thiamine | HMDB | Thiamine phosphoester | HMDB |
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Chemical Formula | C12H17N4O4PS |
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Average Molecular Weight | 344.327 |
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Monoisotopic Molecular Weight | 344.070812254 |
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IUPAC Name | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonooxy)ethyl]-4-methyl-1,3-thiazol-3-ium |
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Traditional Name | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonooxy)ethyl]-4-methyl-1,3-thiazol-3-ium |
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CAS Registry Number | 495-23-8 |
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SMILES | CC1=C(CCO[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N |
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InChI Identifier | InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19) |
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InChI Key | HZSAJDVWZRBGIF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Thiamine phosphates |
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Alternative Parents | |
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Substituents | - Thiamine-phosphate
- 4,5-disubstituted 1,3-thiazole
- Aminopyrimidine
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- Imidolactam
- Azole
- Thiazole
- Heteroaromatic compound
- Azacycle
- Amine
- Hydrocarbon derivative
- Primary amine
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organic zwitterion
- 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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Status | Expected but not Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
- Mitochondria
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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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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9231000000-81e5c080b3d74143f747 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-00di-0910000000-91bfc26c8bd1479b1d71 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1109000000-5f9aae260ebb3a926a1e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-8149000000-ee028761e2cc2fbcf3a7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6s-2900000000-1aea69164d97d9b339bb | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2109000000-677b83e983efd6a9ef6d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001m-9001000000-3303a6492894e799e8b6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000t-9000000000-fc6ccde31ede591e6d54 | View in MoNA |
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1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Not Available | View in JSpectraViewer |
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