Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:49:45 UTC |
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Update Date | 2023-02-21 17:22:07 UTC |
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HMDB ID | HMDB0032427 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (S)-3-Methylthiohexyl acetate |
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Description | (S)-3-Methylthiohexyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group) (S)-3-Methylthiohexyl acetate has been detected, but not quantified in, fruits. This could make (S)-3-methylthiohexyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-3-Methylthiohexyl acetate. |
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Structure | InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3 |
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Synonyms | Value | Source |
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(S)-3-Methylthiohexyl acetic acid | Generator | 1-Hexanol, 3-(methylthio)-, acetate | HMDB | 3-(Methylsulfanyl)hexyl acetate | HMDB | 3-(methylthio)-1-Hexyl acetate | HMDB | 3-(methylthio)Hexyl acetate | HMDB | 3-(Methylsulfanyl)hexyl acetic acid | Generator | 3-(Methylsulphanyl)hexyl acetate | Generator | 3-(Methylsulphanyl)hexyl acetic acid | Generator |
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Chemical Formula | C9H18O2S |
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Average Molecular Weight | 190.303 |
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Monoisotopic Molecular Weight | 190.10275051 |
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IUPAC Name | 3-(methylsulfanyl)hexyl acetate |
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Traditional Name | 3-(methylsulfanyl)hexyl acetate |
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CAS Registry Number | 51755-85-2 |
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SMILES | CCCC(CCOC(C)=O)SC |
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InChI Identifier | InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3 |
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InChI Key | VIQXICKUKPVFRK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Carboxylic acid ester
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- 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 | |
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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 - (S)-3-Methylthiohexyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-f657a07f8ab45fe50caf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-3-Methylthiohexyl acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-3-Methylthiohexyl acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - (S)-3-Methylthiohexyl acetate 10V, Positive-QTOF | splash10-0006-1900000000-03e007342d1dd4fa5747 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 20V, Positive-QTOF | splash10-001u-9600000000-740a8577e2dc8433eaa3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 40V, Positive-QTOF | splash10-0uel-9500000000-a7c14128ca15f7b8da7c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 10V, Negative-QTOF | splash10-0007-7900000000-f7b199a1b8ba109d04b9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 20V, Negative-QTOF | splash10-0a4l-9400000000-42cc63791276de783583 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 40V, Negative-QTOF | splash10-052b-9000000000-533edba385561a93c70a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 10V, Negative-QTOF | splash10-0a4r-9400000000-b1335bf99c7974c892af | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 20V, Negative-QTOF | splash10-0a4j-9000000000-190f76f81018fe2f41a8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 40V, Negative-QTOF | splash10-0a4i-9000000000-57efb85ba2c5a7c82d4c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 10V, Positive-QTOF | splash10-001i-4900000000-250701ccfe9c3d8fdc42 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 20V, Positive-QTOF | splash10-001l-9300000000-9553005b281b85cff199 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-3-Methylthiohexyl acetate 40V, Positive-QTOF | splash10-0007-9200000000-e5344774f2b3d6dfaf14 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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