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 00:00:02 UTC |
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Update Date | 2021-09-26 22:56:24 UTC |
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HMDB ID | HMDB0246980 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate |
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Description | Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate, also known as hmbi CPD or 2-hydroxy-4-(methylthio)butanoic acid isopropyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate 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 | InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3 |
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Synonyms | Value | Source |
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Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoic acid | Generator | Propan-2-yl 2-hydroxy-4-methylsulphanylbutanoate | Generator | Propan-2-yl 2-hydroxy-4-methylsulphanylbutanoic acid | Generator | HMBi CPD | HMDB | 2-Hydroxy-4-(methylthio)butanoic acid isopropyl ester | HMDB | MetaSmart | HMDB |
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Chemical Formula | C8H16O3S |
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Average Molecular Weight | 192.27 |
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Monoisotopic Molecular Weight | 192.082015549 |
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IUPAC Name | propan-2-yl 2-hydroxy-4-(methylsulfanyl)butanoate |
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Traditional Name | isopropyl 2-hydroxy-4-(methylsulfanyl)butanoate |
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CAS Registry Number | Not Available |
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SMILES | CSCCC(O)C(=O)OC(C)C |
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InChI Identifier | InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3 |
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InChI Key | HTDCLHZBSWMJGI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Monosaccharide
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Dialkylthioether
- Thioether
- Sulfenyl compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organosulfur compound
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 IndicesUnderivatized |
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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 - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9200000000-32fa05802487eb57fa83 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate GC-MS (TBDMS_1_1) - 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 - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate 10V, Positive-QTOF | splash10-0zgi-1900000000-16b9fb4d019d817755d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate 20V, Positive-QTOF | splash10-03di-9300000000-47640e07da9650e5b768 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate 40V, Positive-QTOF | splash10-03di-9000000000-d5a4dc20268a4a3c088c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate 10V, Negative-QTOF | splash10-0006-3900000000-fc1ee796437492623654 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate 20V, Negative-QTOF | splash10-0002-9100000000-8b14fa4926d2e6ae234b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate 40V, Negative-QTOF | splash10-0002-9000000000-98f82923e623996fe129 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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