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 11:16:41 UTC |
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Update Date | 2021-09-26 23:06:06 UTC |
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HMDB ID | HMDB0253092 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine |
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Description | 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE, also known as 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine or 6-hept, belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE is an extremely weak basic (essentially neutral) compound (based on its pKa). A pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-hydroxyethyloxymethyl)-6-phenyl thiothymine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 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 | CC1=C(SC2=CC=CC=C2)N(COCCO)C(=O)NC1=O InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19) |
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Synonyms | Value | Source |
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1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine | ChEBI | 1-[(2-Hydroxyethoxy)methyl]-6-phenylthiothymine | ChEBI | 6-Hept | ChEBI | HEPT | ChEBI | HMPTT | ChEBI | 1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine | MeSH | 1-((2-Hydroxyethoxy)methyl)-6-phenylthiothymine | MeSH | 1-(2-HYDROXYETHYLOXYMETHYL)-6-phenyl thiothymine | ChEBI |
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Chemical Formula | C14H16N2O4S |
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Average Molecular Weight | 308.353 |
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Monoisotopic Molecular Weight | 308.0830777 |
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IUPAC Name | 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione |
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Traditional Name | HEPT |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(SC2=CC=CC=C2)N(COCCO)C(=O)NC1=O |
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InChI Identifier | InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19) |
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InChI Key | HDMHBHNRWDNNCD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thioethers |
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Sub Class | Aryl thioethers |
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Direct Parent | Diarylthioethers |
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Alternative Parents | |
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Substituents | - Diarylthioether
- Thiophenol ether
- Pyrimidone
- Hydroxypyrimidine
- Monocyclic benzene moiety
- Hydropyrimidine
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- 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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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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1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine,2TMS,isomer #1 | CC1=C(SC2=CC=CC=C2)N(COCCO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2611.1 | Semi standard non polar | 33892256 | 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine,2TMS,isomer #1 | CC1=C(SC2=CC=CC=C2)N(COCCO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 2597.1 | Standard non polar | 33892256 | 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine,2TMS,isomer #1 | CC1=C(SC2=CC=CC=C2)N(COCCO[Si](C)(C)C)C(=O)N([Si](C)(C)C)C1=O | 3223.3 | Standard polar | 33892256 | 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine,2TBDMS,isomer #1 | CC1=C(SC2=CC=CC=C2)N(COCCO[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 3056.8 | Semi standard non polar | 33892256 | 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine,2TBDMS,isomer #1 | CC1=C(SC2=CC=CC=C2)N(COCCO[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2962.0 | Standard non polar | 33892256 | 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine,2TBDMS,isomer #1 | CC1=C(SC2=CC=CC=C2)N(COCCO[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 3380.4 | 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 - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001j-4690000000-287d02b0e85153b04396 | 2017-09-07 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine GC-MS (TBDMS_1_2) - 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 - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 10V, Positive-QTOF | splash10-0a4r-0981000000-d398c140c26ce9bde804 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 20V, Positive-QTOF | splash10-000i-1790000000-bf7354254188c327ce6f | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 40V, Positive-QTOF | splash10-0a4i-1910000000-1cc417c9e27860a69a8b | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 10V, Negative-QTOF | splash10-01ox-7390000000-7c109491645b2de3175c | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 20V, Negative-QTOF | splash10-0zi9-5291000000-efba9c85f2c6e880045d | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 40V, Negative-QTOF | splash10-0006-7900000000-755fec48a975846f3483 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 10V, Positive-QTOF | splash10-014i-0093000000-d6ea9158d4a5c5e854d4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 20V, Positive-QTOF | splash10-000b-0390000000-a7fc227ec45a690cb591 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 40V, Positive-QTOF | splash10-01ot-2930000000-9e843ebd25be352ee92a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 10V, Negative-QTOF | splash10-0a4i-0119000000-28b87543a88a76e131f7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 20V, Negative-QTOF | splash10-0pb9-0910000000-5c1a215c0537c5a6eff7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Hydroxyethyloxymethyl)-6-phenyl thiothymine 40V, Negative-QTOF | splash10-0a4i-0900000000-cbdc1018337d2698b27e | 2021-10-12 | Wishart Lab | View Spectrum |
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