Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:42:55 UTC |
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Update Date | 2022-03-07 02:56:29 UTC |
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HMDB ID | HMDB0040172 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Didodecyl thiobispropanoate |
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Description | Didodecyl thiobispropanoate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Didodecyl thiobispropanoate is a sweet and ethereal tasting compound. Based on a literature review very few articles have been published on Didodecyl thiobispropanoate. |
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Structure | CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 |
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Synonyms | Value | Source |
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Didodecyl thiobispropanoic acid | Generator | 3,3'-Thiobispropionic acid, didodecyl ester | HMDB | Carstab DLTDP | HMDB | Neganox DLTP | HMDB | Propanoic acid, 3,3'-thiobis-, 1,1'-didodecyl ester | HMDB | Propanoic acid, 3,3'-thiobis-, didodecyl ester (9ci) | HMDB | Propionic acid, 3,3'-thiodi-, didodecyl ester | HMDB | Thiodipropionic acid didodecyl ester | HMDB | Thiodipropionic acid dilauryl ester | HMDB | Tyox b | HMDB | PTDE | MeSH, HMDB | Propanoic acid 3,3'-thiobis(didodecyl) ester | MeSH, HMDB | Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoic acid | Generator | Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoate | Generator | Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoic acid | Generator |
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Chemical Formula | C30H58O4S |
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Average Molecular Weight | 514.844 |
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Monoisotopic Molecular Weight | 514.405581034 |
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IUPAC Name | dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate |
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Traditional Name | dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate |
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CAS Registry Number | 123-28-4 |
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SMILES | CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC |
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InChI Identifier | InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 |
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InChI Key | GHKOFFNLGXMVNJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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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 | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Dialkylthioether
- Sulfenyl compound
- Thioether
- 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 | |
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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 | Solid |
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Experimental Molecular Properties | |
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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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Experimental GC-MS | GC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized) | splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized) | splash10-0a4l-9300000000-d1a5053622e30ea63f58 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized) | splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Didodecyl thiobispropanoate EI-B (Non-derivatized) | splash10-0a4l-9300000000-d1a5053622e30ea63f58 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Didodecyl thiobispropanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00p0-5935100000-cedffaec44786c7ea095 | 2017-09-01 | 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 - Didodecyl thiobispropanoate 10V, Positive-QTOF | splash10-014i-0592070000-755bad3819846e4a3fa9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Positive-QTOF | splash10-014i-3950000000-a539ae0e12a489570b9a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Positive-QTOF | splash10-014i-5900200000-c8b81a3d3afdbe8bdb5b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Negative-QTOF | splash10-03k9-1496080000-9247f0310e6f61bc9f2d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Negative-QTOF | splash10-00dr-4794010000-bd20d128ba005a42c474 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Negative-QTOF | splash10-059i-5940000000-6860bef89a54ef8dfc1f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Negative-QTOF | splash10-03di-0020090000-002f75a741776ed3edf3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Negative-QTOF | splash10-0229-2592040000-b22281924fdded5cb3ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Negative-QTOF | splash10-00gi-0943000000-56db396d22298c7f154b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 10V, Positive-QTOF | splash10-014i-3113090000-cc17074eaeddbe829a39 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 20V, Positive-QTOF | splash10-05mt-9335430000-416f4f7d98ea9557a30a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Didodecyl thiobispropanoate 40V, Positive-QTOF | splash10-0a4l-9200000000-ff0e52978f5042fee52e | 2021-09-23 | Wishart Lab | View Spectrum |
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