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 17:43:32 UTC |
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Update Date | 2022-03-07 02:52:59 UTC |
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HMDB ID | HMDB0031471 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Diplodiatoxin |
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Description | Diplodiatoxin belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Based on a literature review very few articles have been published on Diplodiatoxin. |
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Structure | CC1CC(C)C2C(C1)C=C(C)C(C(O)=O)C2(C)C(=O)CCO InChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22) |
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Synonyms | Value | Source |
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1,2,4a,5,6,7,8,8a-Octahydro-1-(3-hydroxy-1-oxopropyl)-1,3,6,8-tetramethyl-2-naphthalenecarboxylic acid, 9ci | HMDB | 1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate | HMDB | Diplodiatoxin | MeSH |
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Chemical Formula | C18H28O4 |
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Average Molecular Weight | 308.4125 |
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Monoisotopic Molecular Weight | 308.198759384 |
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IUPAC Name | 1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid |
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Traditional Name | 1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid |
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CAS Registry Number | 41060-01-9 |
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SMILES | CC1CC(C)C2C(C1)C=C(C)C(C(O)=O)C2(C)C(=O)CCO |
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InChI Identifier | InChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22) |
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InChI Key | SFTQDPVLDKOILY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Gamma-keto acids and derivatives |
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Direct Parent | Gamma-keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Gamma-keto acid
- Beta-hydroxy ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | Not Available |
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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 | 187 °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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Diplodiatoxin,1TMS,isomer #1 | CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO)C1C(=O)O[Si](C)(C)C | 2396.0 | Semi standard non polar | 33892256 | Diplodiatoxin,1TMS,isomer #2 | CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO[Si](C)(C)C)C1C(=O)O | 2453.1 | Semi standard non polar | 33892256 | Diplodiatoxin,1TMS,isomer #3 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO)O[Si](C)(C)C)C1C(=O)O | 2433.9 | Semi standard non polar | 33892256 | Diplodiatoxin,2TMS,isomer #1 | CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO[Si](C)(C)C)C1C(=O)O[Si](C)(C)C | 2394.4 | Semi standard non polar | 33892256 | Diplodiatoxin,2TMS,isomer #2 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO)O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C | 2417.6 | Semi standard non polar | 33892256 | Diplodiatoxin,2TMS,isomer #3 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C)O[Si](C)(C)C)C1C(=O)O | 2448.1 | Semi standard non polar | 33892256 | Diplodiatoxin,3TMS,isomer #1 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C)O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C | 2466.1 | Semi standard non polar | 33892256 | Diplodiatoxin,3TMS,isomer #1 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C)O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C | 2452.2 | Standard non polar | 33892256 | Diplodiatoxin,1TBDMS,isomer #1 | CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO)C1C(=O)O[Si](C)(C)C(C)(C)C | 2655.3 | Semi standard non polar | 33892256 | Diplodiatoxin,1TBDMS,isomer #2 | CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO[Si](C)(C)C(C)(C)C)C1C(=O)O | 2709.1 | Semi standard non polar | 33892256 | Diplodiatoxin,1TBDMS,isomer #3 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO)O[Si](C)(C)C(C)(C)C)C1C(=O)O | 2679.3 | Semi standard non polar | 33892256 | Diplodiatoxin,2TBDMS,isomer #1 | CC1=CC2CC(C)CC(C)C2C(C)(C(=O)CCO[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C | 2884.5 | Semi standard non polar | 33892256 | Diplodiatoxin,2TBDMS,isomer #2 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO)O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C | 2871.7 | Semi standard non polar | 33892256 | Diplodiatoxin,2TBDMS,isomer #3 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(=O)O | 2920.8 | Semi standard non polar | 33892256 | Diplodiatoxin,3TBDMS,isomer #1 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C | 3122.8 | Semi standard non polar | 33892256 | Diplodiatoxin,3TBDMS,isomer #1 | CC1=CC2CC(C)CC(C)C2C(C)(C(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C | 3078.7 | 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 - Diplodiatoxin GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-7490000000-47e1af9ccd48809fc717 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Diplodiatoxin GC-MS (2 TMS) - 70eV, Positive | splash10-000i-4627900000-ae378e374fc1a8df727a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Diplodiatoxin 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 - Diplodiatoxin 10V, Positive-QTOF | splash10-052f-0092000000-a242e107af3cb81ea969 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 20V, Positive-QTOF | splash10-02fw-0090000000-c3cb5bd74dcc22e0443c | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 40V, Positive-QTOF | splash10-05n1-4890000000-79afafb57c5a4ffe962b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 10V, Negative-QTOF | splash10-0a4i-0097000000-26824f8c6e3079565de1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 20V, Negative-QTOF | splash10-06us-1091000000-45475d1acea3038b50e1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 40V, Negative-QTOF | splash10-001m-4090000000-00195eb7627c09c25f98 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 10V, Negative-QTOF | splash10-0a4i-0069000000-5dae78425edfd33d873f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 20V, Negative-QTOF | splash10-014i-0191000000-7d08fb6377b01f1b7661 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 40V, Negative-QTOF | splash10-014l-3290000000-1ab64a7d5bb79879e119 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 10V, Positive-QTOF | splash10-0006-0191000000-24e26cad99222e1eff01 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 20V, Positive-QTOF | splash10-0a4i-1951000000-c1682a23815b1c0ffc80 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diplodiatoxin 40V, Positive-QTOF | splash10-0aor-5940000000-5e03d79b67793597e5bf | 2021-09-25 | Wishart Lab | View Spectrum |
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