Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 10:21:44 UTC |
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Update Date | 2021-09-26 23:05:04 UTC |
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HMDB ID | HMDB0252470 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Fosteabine |
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Description | {[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(octadecyloxy)phosphinic acid belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on {[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(octadecyloxy)phosphinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fosteabine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fosteabine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCCCCCCCCCCCCCCCCCOP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33) |
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Synonyms | Value | Source |
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{[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(octadecyloxy)phosphinate | Generator |
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Chemical Formula | C27H50N3O8P |
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Average Molecular Weight | 575.684 |
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Monoisotopic Molecular Weight | 575.33355258 |
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IUPAC Name | {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(octadecyloxy)phosphinic acid |
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Traditional Name | [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(octadecyloxy)phosphinic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCOP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O |
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InChI Identifier | InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33) |
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InChI Key | YJTVZHOYBAOUTO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. |
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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 ribonucleotides |
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Direct Parent | Pyrimidine ribonucleoside monophosphates |
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Alternative Parents | |
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Substituents | - Pyrimidine ribonucleoside monophosphate
- Pentose phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- Monosaccharide phosphate
- Pentose monosaccharide
- Aminopyrimidine
- Pyrimidone
- Dialkyl phosphate
- Hydropyrimidine
- Monosaccharide
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Pyrimidine
- Imidolactam
- Alkyl phosphate
- Heteroaromatic compound
- Oxolane
- Secondary alcohol
- 1,2-diol
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Amine
- Organic nitrogen compound
- Primary amine
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Fosteabine,3TMS,isomer #1 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 4425.5 | Semi standard non polar | 33892256 | Fosteabine,3TMS,isomer #1 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 4134.9 | Standard non polar | 33892256 | Fosteabine,3TMS,isomer #1 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 5858.4 | Standard polar | 33892256 | Fosteabine,3TMS,isomer #2 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 4465.6 | Semi standard non polar | 33892256 | Fosteabine,3TMS,isomer #2 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 4215.5 | Standard non polar | 33892256 | Fosteabine,3TMS,isomer #2 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 5718.0 | Standard polar | 33892256 | Fosteabine,3TMS,isomer #3 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 4503.0 | Semi standard non polar | 33892256 | Fosteabine,3TMS,isomer #3 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 4299.9 | Standard non polar | 33892256 | Fosteabine,3TMS,isomer #3 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 5474.4 | Standard polar | 33892256 | Fosteabine,3TMS,isomer #4 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O | 4490.3 | Semi standard non polar | 33892256 | Fosteabine,3TMS,isomer #4 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O | 4312.7 | Standard non polar | 33892256 | Fosteabine,3TMS,isomer #4 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O | 5722.5 | Standard polar | 33892256 | Fosteabine,3TMS,isomer #5 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 4517.5 | Semi standard non polar | 33892256 | Fosteabine,3TMS,isomer #5 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 4272.8 | Standard non polar | 33892256 | Fosteabine,3TMS,isomer #5 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 5458.8 | Standard polar | 33892256 | Fosteabine,3TMS,isomer #6 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C | 4496.7 | Semi standard non polar | 33892256 | Fosteabine,3TMS,isomer #6 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C | 4292.9 | Standard non polar | 33892256 | Fosteabine,3TMS,isomer #6 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C | 5712.5 | Standard polar | 33892256 | Fosteabine,3TMS,isomer #7 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)O[Si](C)(C)C | 4504.0 | Semi standard non polar | 33892256 | Fosteabine,3TMS,isomer #7 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)O[Si](C)(C)C | 4375.9 | Standard non polar | 33892256 | Fosteabine,3TMS,isomer #7 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O)O[Si](C)(C)C | 5411.5 | Standard polar | 33892256 | Fosteabine,4TMS,isomer #1 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 4441.3 | Semi standard non polar | 33892256 | Fosteabine,4TMS,isomer #1 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 4214.2 | Standard non polar | 33892256 | Fosteabine,4TMS,isomer #1 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C | 5045.3 | Standard polar | 33892256 | Fosteabine,4TMS,isomer #2 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 4439.7 | Semi standard non polar | 33892256 | Fosteabine,4TMS,isomer #2 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 4209.4 | Standard non polar | 33892256 | Fosteabine,4TMS,isomer #2 | CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 5224.7 | Standard polar | 33892256 | Fosteabine,4TMS,isomer #3 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 4424.9 | Semi standard non polar | 33892256 | Fosteabine,4TMS,isomer #3 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 4273.8 | Standard non polar | 33892256 | Fosteabine,4TMS,isomer #3 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C | 5044.9 | Standard polar | 33892256 | Fosteabine,4TMS,isomer #4 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 4439.4 | Semi standard non polar | 33892256 | Fosteabine,4TMS,isomer #4 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 4234.9 | Standard non polar | 33892256 | Fosteabine,4TMS,isomer #4 | CCCCCCCCCCCCCCCCCCOP(=O)(OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C | 5029.7 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fosteabine GC-MS (TBDMS_2_7) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fosteabine 10V, Positive-QTOF | splash10-004i-0210390000-c9b90f579d4eda9ef021 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fosteabine 20V, Positive-QTOF | splash10-03fr-2932130000-9ab9b54691ff8f66950d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fosteabine 40V, Positive-QTOF | splash10-0a4l-9600000000-15652970932925f20e97 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fosteabine 10V, Negative-QTOF | splash10-00di-0000090000-7473f0f9ee05806200dc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fosteabine 20V, Negative-QTOF | splash10-00fs-9102260000-f560003a914432492350 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fosteabine 40V, Negative-QTOF | splash10-004i-9000000000-6a38f8bcb788807e2e53 | 2021-10-12 | Wishart Lab | View Spectrum |
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