Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:39:06 UTC |
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Update Date | 2021-09-26 22:55:50 UTC |
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HMDB ID | HMDB0246635 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4'-Hydroxymethohexital |
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Description | 4'-Hydroxymethohexital belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. Based on a literature review very few articles have been published on 4'-Hydroxymethohexital. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4'-hydroxymethohexital is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4'-Hydroxymethohexital 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 | CC(O)C#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O InChI=1S/C14H18N2O4/c1-5-8-14(9(2)6-7-10(3)17)11(18)15-13(20)16(4)12(14)19/h5,9-10,17H,1,8H2,2-4H3,(H,15,18,20) |
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Synonyms | Value | Source |
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4'-Hydroxymethohexitone | HMDB |
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Chemical Formula | C14H18N2O4 |
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Average Molecular Weight | 278.308 |
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Monoisotopic Molecular Weight | 278.126657068 |
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IUPAC Name | 5-(5-hydroxyhex-3-yn-2-yl)-1-methyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione |
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Traditional Name | 5-(5-hydroxyhex-3-yn-2-yl)-1-methyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione |
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CAS Registry Number | Not Available |
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SMILES | CC(O)C#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O |
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InChI Identifier | InChI=1S/C14H18N2O4/c1-5-8-14(9(2)6-7-10(3)17)11(18)15-13(20)16(4)12(14)19/h5,9-10,17H,1,8H2,2-4H3,(H,15,18,20) |
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InChI Key | MTMBJMKMFXBBIP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. |
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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 | Barbituric acid derivatives |
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Alternative Parents | |
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Substituents | - Barbiturate
- N-acyl urea
- Ureide
- 1,3-diazinane
- Dicarboximide
- Urea
- Secondary alcohol
- Carbonic acid derivative
- Carboxylic acid derivative
- Azacycle
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | | Show more...
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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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4'-Hydroxymethohexital,2TMS,isomer #1 | C=CCC1(C(C)C#CC(C)O[Si](C)(C)C)C(=O)N(C)C(=O)N([Si](C)(C)C)C1=O | 1988.9 | Semi standard non polar | 33892256 | 4'-Hydroxymethohexital,2TMS,isomer #1 | C=CCC1(C(C)C#CC(C)O[Si](C)(C)C)C(=O)N(C)C(=O)N([Si](C)(C)C)C1=O | 2247.8 | Standard non polar | 33892256 | 4'-Hydroxymethohexital,2TMS,isomer #1 | C=CCC1(C(C)C#CC(C)O[Si](C)(C)C)C(=O)N(C)C(=O)N([Si](C)(C)C)C1=O | 2729.1 | Standard polar | 33892256 | 4'-Hydroxymethohexital,2TBDMS,isomer #1 | C=CCC1(C(C)C#CC(C)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2420.4 | Semi standard non polar | 33892256 | 4'-Hydroxymethohexital,2TBDMS,isomer #1 | C=CCC1(C(C)C#CC(C)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2711.2 | Standard non polar | 33892256 | 4'-Hydroxymethohexital,2TBDMS,isomer #1 | C=CCC1(C(C)C#CC(C)O[Si](C)(C)C(C)(C)C)C(=O)N(C)C(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2880.0 | Standard polar | 33892256 |
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Spectra |
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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 - 4'-Hydroxymethohexital GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-4190000000-f5e9c15bb93268a7ddc0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Hydroxymethohexital GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Hydroxymethohexital GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Hydroxymethohexital GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Hydroxymethohexital GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Hydroxymethohexital GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 4'-Hydroxymethohexital 10V, Positive-QTOF | splash10-03gi-0490000000-959ffd8a0e6919957712 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxymethohexital 20V, Positive-QTOF | splash10-053r-0900000000-df8096aa32a2a42561f7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxymethohexital 40V, Positive-QTOF | splash10-0059-9510000000-d32bd9d7ea949869edec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxymethohexital 10V, Negative-QTOF | splash10-004i-0090000000-f0765f8fabd401dffffd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxymethohexital 20V, Negative-QTOF | splash10-0fbd-7980000000-ee1962b3b5e8b4000dd8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxymethohexital 40V, Negative-QTOF | splash10-0159-3920000000-66d19d24d266072f4002 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 117805 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 133547 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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