Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 07:20:48 UTC |
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Update Date | 2021-09-24 07:20:49 UTC |
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HMDB ID | HMDB0304120 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-dehydro-6-deoxoteasterone |
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Description | 3-dehydro-6-deoxoteasterone belongs to dihydroxy bile acids, alcohols and derivatives class of compounds. Those are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. 3-dehydro-6-deoxoteasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-dehydro-6-deoxoteasterone can be found in a number of food items such as cucumber, sweet potato, mammee apple, and yam, which makes 3-dehydro-6-deoxoteasterone a potential biomarker for the consumption of these food products. |
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Structure | CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H48O3 |
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Average Molecular Weight | 432.689 |
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Monoisotopic Molecular Weight | 432.360345406 |
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IUPAC Name | 14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one |
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Traditional Name | 14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3 |
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InChI Key | URNVSZVQLKHKDE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Bile acids, alcohols and derivatives |
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Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Ergostane-skeleton
- Dihydroxy bile acid, alcohol, or derivatives
- 23-hydroxysteroid
- 22-hydroxysteroid
- 3-oxosteroid
- Oxosteroid
- Hydroxysteroid
- 1,2-diol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-dehydro-6-deoxoteasterone,3TMS,isomer #1 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3492.2 | Semi standard non polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TMS,isomer #1 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3445.0 | Standard non polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TMS,isomer #1 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C | 3685.4 | Standard polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TMS,isomer #2 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3511.0 | Semi standard non polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TMS,isomer #2 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3483.4 | Standard non polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TMS,isomer #2 | CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C | 3681.8 | Standard polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TBDMS,isomer #1 | CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 4178.0 | Semi standard non polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TBDMS,isomer #1 | CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 4042.2 | Standard non polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TBDMS,isomer #1 | CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C | 3896.8 | Standard polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TBDMS,isomer #2 | CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4205.0 | Semi standard non polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TBDMS,isomer #2 | CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 4134.2 | Standard non polar | 33892256 | 3-dehydro-6-deoxoteasterone,3TBDMS,isomer #2 | CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C | 3896.8 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 10V, Negative-QTOF | splash10-001i-0000900000-9c9f36f707fab6450f2a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 20V, Negative-QTOF | splash10-0ff0-6309800000-9d2943a9ad7ac475e5fb | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 40V, Negative-QTOF | splash10-0zmi-9115100000-6316dc47c95f5a91e046 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 10V, Negative-QTOF | splash10-001i-0000900000-f8cbadc1e3802e546015 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 20V, Negative-QTOF | splash10-001i-0202900000-2251fc0945da6a534e6a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 40V, Negative-QTOF | splash10-0ue9-3029400000-35c6899ba27ce92f5385 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 10V, Positive-QTOF | splash10-001i-1104900000-3fc892d7750bf10f0d74 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 20V, Positive-QTOF | splash10-0ul0-6109200000-2908f2cbcb5739d6e4fe | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 40V, Positive-QTOF | splash10-0f89-9146100000-7d65fe09e384aa8a2bed | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 10V, Positive-QTOF | splash10-0f89-0069800000-4acc339232e1b5e3a1a4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 20V, Positive-QTOF | splash10-0ul0-3498100000-626485dbbef9a91b50a2 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-dehydro-6-deoxoteasterone 40V, Positive-QTOF | splash10-00to-8910000000-4501d13107d8b8a83f8b | 2021-10-21 | Wishart Lab | View Spectrum |
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