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 21:45:38 UTC |
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Update Date | 2022-03-07 02:54:59 UTC |
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HMDB ID | HMDB0036601 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3'-Hydroxy-T2 Toxin |
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Description | 3'-Hydroxy-T2 Toxin, also known as 3'-hydroxy-T 2, belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. 3'-Hydroxy-T2 Toxin is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1 InChI=1S/C24H34O10/c1-12-7-16-23(10-30-13(2)25,8-15(12)33-17(27)9-21(4,5)29)22(6)19(32-14(3)26)18(28)20(34-16)24(22)11-31-24/h7,15-16,18-20,28-29H,8-11H2,1-6H3 |
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Synonyms | Value | Source |
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3'-Hydroxy T-2 toxin | HMDB | 3'-Hydroxy T2 toxin | HMDB | 3'-Hydroxy-T 2 | HMDB | 3'-Hydroxy-T-2 toxin | HMDB | 3'-Hydroxy-toxin T-2 | HMDB | 11'-(Acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoic acid | Generator |
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Chemical Formula | C24H34O10 |
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Average Molecular Weight | 482.5208 |
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Monoisotopic Molecular Weight | 482.215197308 |
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IUPAC Name | 11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate |
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Traditional Name | 11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate |
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CAS Registry Number | 84474-35-1 |
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SMILES | CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1 |
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InChI Identifier | InChI=1S/C24H34O10/c1-12-7-16-23(10-30-13(2)25,8-15(12)33-17(27)9-21(4,5)29)22(6)19(32-14(3)26)18(28)20(34-16)24(22)11-31-24/h7,15-16,18-20,28-29H,8-11H2,1-6H3 |
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InChI Key | MLDQZNYFEGLVAS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Trichothecenes |
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Alternative Parents | |
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Substituents | - Trichothecene skeleton
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Oxepane
- Oxane
- Fatty acyl
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Dialkyl ether
- Oxirane
- Ether
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Organic oxide
- 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 | 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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3'-Hydroxy-T2 Toxin,1TMS,isomer #1 | CC(=O)OCC12CC(OC(=O)CC(C)(C)O[Si](C)(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2 | 3056.8 | Semi standard non polar | 33892256 | 3'-Hydroxy-T2 Toxin,1TMS,isomer #2 | CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2 | 2969.0 | Semi standard non polar | 33892256 | 3'-Hydroxy-T2 Toxin,2TMS,isomer #1 | CC(=O)OCC12CC(OC(=O)CC(C)(C)O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)C(OC(C)=O)C2(C)C12CO2 | 3080.1 | Semi standard non polar | 33892256 | 3'-Hydroxy-T2 Toxin,1TBDMS,isomer #1 | CC(=O)OCC12CC(OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2 | 3294.2 | Semi standard non polar | 33892256 | 3'-Hydroxy-T2 Toxin,1TBDMS,isomer #2 | CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2 | 3230.4 | Semi standard non polar | 33892256 | 3'-Hydroxy-T2 Toxin,2TBDMS,isomer #1 | CC(=O)OCC12CC(OC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2(C)C12CO2 | 3536.9 | 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 - 3'-Hydroxy-T2 Toxin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-8147900000-4ad26f37f2a9208363b1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxy-T2 Toxin GC-MS (2 TMS) - 70eV, Positive | splash10-03ds-9433643000-3aba3ac90c334dcec824 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Hydroxy-T2 Toxin 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 - 3'-Hydroxy-T2 Toxin 10V, Negative-QTOF | splash10-001i-4002900000-1d23e00283846ddf94f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 20V, Negative-QTOF | splash10-0ac0-9205700000-5719c298b9cdd929be7e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 40V, Negative-QTOF | splash10-0a4j-6910000000-412a36007fd68a3f63a7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 10V, Negative-QTOF | splash10-00di-2003900000-1360593ea64f0492c2bf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 20V, Negative-QTOF | splash10-0a4i-9000000000-470df7e7de367d5d29ed | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 40V, Negative-QTOF | splash10-0a4l-9111100000-953867de497d45147c16 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 10V, Positive-QTOF | splash10-0159-1102900000-ca911c50321f80129a88 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 20V, Positive-QTOF | splash10-0l7i-3316900000-0f288101eaac981f5f94 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 40V, Positive-QTOF | splash10-0kmi-3409300000-38f1dff96c606e74b946 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 10V, Positive-QTOF | splash10-060r-0006900000-d2491c952175e808516f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 20V, Positive-QTOF | splash10-0596-2009100000-80c7c53c2ea553be8bd8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Hydroxy-T2 Toxin 40V, Positive-QTOF | splash10-0006-9026300000-11d92a6cb3e782c39ea7 | 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 |
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