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 19:48:30 UTC |
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Update Date | 2022-03-07 02:54:15 UTC |
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HMDB ID | HMDB0034876 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Castaneiolide |
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Description | Castaneiolide, also known as fema 3879, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Castaneiolide. |
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Structure | CCCCCC1CC2=C(C(O)C(O)(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O InChI=1S/C22H28O8/c1-3-5-7-8-12-10-13-16(21(27)29-18(13)24)17(23)22(28,9-6-4-2)11-14-15(12)20(26)30-19(14)25/h12,17,23,28H,3-11H2,1-2H3 |
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Synonyms | Value | Source |
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Methylthiomethyl butyric acid | HMDB | (Methylthio)methyl butyrate | HMDB | FEMA 3879 | HMDB | Methyl 2-methylthiobutyrate | HMDB |
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Chemical Formula | C22H28O8 |
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Average Molecular Weight | 420.4529 |
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Monoisotopic Molecular Weight | 420.178417872 |
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IUPAC Name | 10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone |
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Traditional Name | 10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone |
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CAS Registry Number | 125300-50-7 |
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SMILES | CCCCCC1CC2=C(C(O)C(O)(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O |
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InChI Identifier | InChI=1S/C22H28O8/c1-3-5-7-8-12-10-13-16(21(27)29-18(13)24)17(23)22(28,9-6-4-2)11-14-15(12)20(26)30-19(14)25/h12,17,23,28H,3-11H2,1-2H3 |
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InChI Key | RKHYCZRKSYBVGA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl 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 | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- 2-furanone
- Carboxylic acid anhydride
- Dihydrofuran
- Tertiary alcohol
- 1,2-diol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 162 - 163 °C | 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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Castaneiolide,1TMS,isomer #1 | CCCCCC1CC2=C(C(=O)OC2=O)C(O[Si](C)(C)C)C(O)(CCCC)CC2=C1C(=O)OC2=O | 3398.2 | Semi standard non polar | 33892256 | Castaneiolide,1TMS,isomer #2 | CCCCCC1CC2=C(C(=O)OC2=O)C(O)C(CCCC)(O[Si](C)(C)C)CC2=C1C(=O)OC2=O | 3427.7 | Semi standard non polar | 33892256 | Castaneiolide,2TMS,isomer #1 | CCCCCC1CC2=C(C(=O)OC2=O)C(O[Si](C)(C)C)C(CCCC)(O[Si](C)(C)C)CC2=C1C(=O)OC2=O | 3399.8 | Semi standard non polar | 33892256 | Castaneiolide,1TBDMS,isomer #1 | CCCCCC1CC2=C(C(=O)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)(CCCC)CC2=C1C(=O)OC2=O | 3630.1 | Semi standard non polar | 33892256 | Castaneiolide,1TBDMS,isomer #2 | CCCCCC1CC2=C(C(=O)OC2=O)C(O)C(CCCC)(O[Si](C)(C)C(C)(C)C)CC2=C1C(=O)OC2=O | 3658.1 | Semi standard non polar | 33892256 | Castaneiolide,2TBDMS,isomer #1 | CCCCCC1CC2=C(C(=O)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(CCCC)(O[Si](C)(C)C(C)(C)C)CC2=C1C(=O)OC2=O | 3886.6 | Semi 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 - Castaneiolide GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-3019100000-66395ab05842e3db1c82 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Castaneiolide GC-MS (2 TMS) - 70eV, Positive | splash10-05i9-7000690000-187da829ed5405586d42 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Castaneiolide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Castaneiolide 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 - Castaneiolide 10V, Positive-QTOF | splash10-00fr-0009800000-b42a5a42b765fe1ac2e8 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 20V, Positive-QTOF | splash10-0uml-2009300000-b41480b1e8fc1db1709e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 40V, Positive-QTOF | splash10-002f-9015000000-2ad03422f9f9477abe89 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 10V, Negative-QTOF | splash10-016r-0009800000-69a7936559e23573ec28 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 20V, Negative-QTOF | splash10-004i-0009100000-bf9d87e1f65c6c03478e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 40V, Negative-QTOF | splash10-05mt-4197000000-f38d35ee1c33a54e9f78 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 10V, Negative-QTOF | splash10-014i-0000900000-44e8ac582194effa71ef | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 20V, Negative-QTOF | splash10-014i-0000900000-265c100c9c6f50887d74 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 40V, Negative-QTOF | splash10-00r2-0009100000-99cdd41cdedd91b577d0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 10V, Positive-QTOF | splash10-00di-0000900000-29326f49a066222f8775 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 20V, Positive-QTOF | splash10-0fk9-0002900000-6fbb7c1895162ae0bf43 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Castaneiolide 40V, Positive-QTOF | splash10-00mk-1009100000-72c82675a3d0aee4682d | 2021-09-22 | Wishart Lab | View Spectrum |
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