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 20:43:54 UTC |
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Update Date | 2023-02-21 17:24:52 UTC |
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HMDB ID | HMDB0035717 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | S-Acetyl dihydroasparagusic acid |
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Description | S-Acetyl dihydroasparagusic acid belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Based on a literature review a small amount of articles have been published on S-Acetyl dihydroasparagusic acid. |
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Structure | InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9) |
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Synonyms | Value | Source |
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S-Acetyl dihydroasparagusate | Generator | 3-(Acetylsulfanyl)-2-(sulfanylmethyl)propanoate | HMDB | 3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoate | HMDB | 3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoic acid | HMDB |
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Chemical Formula | C6H10O3S2 |
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Average Molecular Weight | 194.272 |
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Monoisotopic Molecular Weight | 194.007135566 |
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IUPAC Name | 3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid |
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Traditional Name | 3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid |
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CAS Registry Number | 38146-83-7 |
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SMILES | CC(=O)SCC(CS)C(O)=O |
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InChI Identifier | InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9) |
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InChI Key | PXKKBEIPDBKGPW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. |
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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 acids and conjugates |
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Direct Parent | Branched fatty acids |
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Alternative Parents | |
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Substituents | - Branched fatty acid
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Alkylthiol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Carbonyl group
- Organooxygen compound
- Organosulfur compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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S-Acetyl dihydroasparagusic acid,1TMS,isomer #1 | CC(=O)SCC(CS)C(=O)O[Si](C)(C)C | 1626.7 | Semi standard non polar | 33892256 | S-Acetyl dihydroasparagusic acid,1TMS,isomer #2 | CC(=O)SCC(CS[Si](C)(C)C)C(=O)O | 1753.6 | Semi standard non polar | 33892256 | S-Acetyl dihydroasparagusic acid,2TMS,isomer #1 | CC(=O)SCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1777.5 | Semi standard non polar | 33892256 | S-Acetyl dihydroasparagusic acid,2TMS,isomer #1 | CC(=O)SCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1784.9 | Standard non polar | 33892256 | S-Acetyl dihydroasparagusic acid,1TBDMS,isomer #1 | CC(=O)SCC(CS)C(=O)O[Si](C)(C)C(C)(C)C | 1895.0 | Semi standard non polar | 33892256 | S-Acetyl dihydroasparagusic acid,1TBDMS,isomer #2 | CC(=O)SCC(CS[Si](C)(C)C(C)(C)C)C(=O)O | 2006.9 | Semi standard non polar | 33892256 | S-Acetyl dihydroasparagusic acid,2TBDMS,isomer #1 | CC(=O)SCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2280.7 | Semi standard non polar | 33892256 | S-Acetyl dihydroasparagusic acid,2TBDMS,isomer #1 | CC(=O)SCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2279.4 | Standard non 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 - S-Acetyl dihydroasparagusic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9600000000-1ac2e3d6b813b4779928 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Acetyl dihydroasparagusic acid GC-MS (1 TMS) - 70eV, Positive | splash10-009f-9310000000-331a30b85cb97af289c1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Acetyl dihydroasparagusic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Acetyl dihydroasparagusic acid 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-Acetyl dihydroasparagusic acid 10V, Positive-QTOF | splash10-0fr2-0900000000-dc88b1c73a1d052c22c0 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 20V, Positive-QTOF | splash10-016s-2900000000-810c630b92fea4340ceb | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 40V, Positive-QTOF | splash10-00di-9600000000-ad8cca977dfd54b5aed2 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 10V, Negative-QTOF | splash10-0ktf-2900000000-4ae88eb40fd21ff339a6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 20V, Negative-QTOF | splash10-0fr6-3900000000-11489fcf3d7b98c96d58 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 40V, Negative-QTOF | splash10-0006-9200000000-93064053c9a6325c6e1e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 10V, Negative-QTOF | splash10-0k96-1900000000-cff9da53aae2043f7e27 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 20V, Negative-QTOF | splash10-0uxr-3900000000-399bdc5f6781a480c5b0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 40V, Negative-QTOF | splash10-00di-9000000000-745b74d6cb01a8606b81 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 10V, Positive-QTOF | splash10-0udj-1900000000-ab2050299e034ab945d5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 20V, Positive-QTOF | splash10-0g4i-9700000000-df9ae75ccb0aa9625cb5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 40V, Positive-QTOF | splash10-006w-9100000000-679fa1d77b6e5f63dafa | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | 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+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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