Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2006-08-13 16:31:39 UTC |
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Update Date | 2021-10-13 04:43:34 UTC |
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HMDB ID | HMDB0004304 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Nivalenol |
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Description | Nivalenol is a trichothecene produced by Fusaria, Stachybotrys, Trichoderma and other fungi, and some higher plants. They may contaminate food or feed grains, induce emesis and hemorrhage in lungs and brain, and damage bone marrow due to protein and DNA synthesis inhibition.(PubChem). It has been reported in the urine of patients suffering chronic idiopathic spastic paraparesis. These patients are usually found in hot and humid regions, most of which have heavy rains, and these conditions allow foods to be polluted by fungi some of which become toxigenic (PubMed ID 8855894 ). |
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Structure | [H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)([C@H](O)[C@H]1O)[C@@]21CO1 InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O7 |
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Average Molecular Weight | 312.3151 |
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Monoisotopic Molecular Weight | 312.120902994 |
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IUPAC Name | (1'S,2R,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one |
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Traditional Name | nivalenol |
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CAS Registry Number | 23282-20-4 |
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SMILES | [H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)([C@H](O)[C@H]1O)[C@@]21CO1 |
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InChI Identifier | InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1 |
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InChI Key | UKOTXHQERFPCBU-YQPARWETSA-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
- Cyclohexenone
- Oxepane
- Oxane
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Cyclic ketone
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Nivalenol,1TMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)[C@H](O[Si](C)(C)C)C1=O)[C@@]31CO1 | 2570.8 | Semi standard non polar | 33892256 | Nivalenol,1TMS,isomer #2 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO[Si](C)(C)C)[C@H](O)C1=O | 2538.2 | Semi standard non polar | 33892256 | Nivalenol,1TMS,isomer #3 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O | 2561.0 | Semi standard non polar | 33892256 | Nivalenol,1TMS,isomer #4 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O | 2575.4 | Semi standard non polar | 33892256 | Nivalenol,1TMS,isomer #5 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C(O)=C1O[Si](C)(C)C)[C@@]31CO1 | 2561.4 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO)[C@H](O[Si](C)(C)C)C1=O)[C@@]31CO1 | 2580.3 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #10 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO)C(O)=C1O[Si](C)(C)C)[C@@]31CO1 | 2569.9 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #2 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO)[C@H](O[Si](C)(C)C)C1=O)[C@@]31CO1 | 2568.9 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #3 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=O)[C@@]31CO1 | 2547.2 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #4 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2514.9 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #5 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO[Si](C)(C)C)[C@H](O)C1=O | 2559.1 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #6 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@](C)([C@@]34CO4)[C@@]2(CO[Si](C)(C)C)[C@H](O)C1=O | 2547.1 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #7 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[C@@]31CO1 | 2545.3 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #8 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O | 2564.1 | Semi standard non polar | 33892256 | Nivalenol,2TMS,isomer #9 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO)C(O)=C1O[Si](C)(C)C)[C@@]31CO1 | 2573.7 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO)[C@H](O[Si](C)(C)C)C1=O)[C@@]31CO1 | 2561.0 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #10 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO)C(O)=C1O[Si](C)(C)C)[C@@]31CO1 | 2557.4 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #2 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=O)[C@@]31CO1 | 2555.0 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #3 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2510.2 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #4 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=O)[C@@]31CO1 | 2554.8 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #5 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2513.2 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #6 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2508.4 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #7 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@](C)([C@@]34CO4)[C@@]2(CO[Si](C)(C)C)[C@H](O)C1=O | 2523.1 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #8 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[C@@]31CO1 | 2529.4 | Semi standard non polar | 33892256 | Nivalenol,3TMS,isomer #9 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[C@@]31CO1 | 2532.1 | Semi standard non polar | 33892256 | Nivalenol,4TMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)C1=O)[C@@]31CO1 | 2535.7 | Semi standard non polar | 33892256 | Nivalenol,4TMS,isomer #2 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2488.8 | Semi standard non polar | 33892256 | Nivalenol,4TMS,isomer #3 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2494.9 | Semi standard non polar | 33892256 | Nivalenol,4TMS,isomer #4 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2496.7 | Semi standard non polar | 33892256 | Nivalenol,4TMS,isomer #5 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O)=C1O[Si](C)(C)C)[C@@]31CO1 | 2503.4 | Semi standard non polar | 33892256 | Nivalenol,5TMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2488.9 | Semi standard non polar | 33892256 | Nivalenol,5TMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2747.8 | Standard non polar | 33892256 | Nivalenol,5TMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C)[C@@]31CO1 | 2610.0 | Standard polar | 33892256 | Nivalenol,1TBDMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)[C@@]31CO1 | 2802.0 | Semi standard non polar | 33892256 | Nivalenol,1TBDMS,isomer #2 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@H](O)C1=O | 2793.8 | Semi standard non polar | 33892256 | Nivalenol,1TBDMS,isomer #3 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O | 2816.5 | Semi standard non polar | 33892256 | Nivalenol,1TBDMS,isomer #4 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O | 2817.2 | Semi standard non polar | 33892256 | Nivalenol,1TBDMS,isomer #5 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C(O)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 2828.1 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)[C@@]31CO1 | 3049.6 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #10 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO)C(O)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3052.7 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #2 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)[C@@]31CO1 | 3052.4 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #3 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)[C@@]31CO1 | 3030.5 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #4 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3016.7 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #5 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@H](O)C1=O | 3042.9 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #6 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)([C@@]34CO4)[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@H](O)C1=O | 3048.4 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #7 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3034.5 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #8 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O | 3049.4 | Semi standard non polar | 33892256 | Nivalenol,2TBDMS,isomer #9 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO)C(O)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3057.6 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)[C@@]31CO1 | 3247.2 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #10 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO)C(O)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3260.1 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #2 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)[C@@]31CO1 | 3245.5 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #3 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3222.6 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #4 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)[C@@]31CO1 | 3249.5 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #5 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3223.4 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #6 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3240.4 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #7 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)([C@@]34CO4)[C@@]2(CO[Si](C)(C)C(C)(C)C)[C@H](O)C1=O | 3240.4 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #8 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3254.2 | Semi standard non polar | 33892256 | Nivalenol,3TBDMS,isomer #9 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3260.4 | Semi standard non polar | 33892256 | Nivalenol,4TBDMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=O)[C@@]31CO1 | 3456.3 | Semi standard non polar | 33892256 | Nivalenol,4TBDMS,isomer #2 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3386.2 | Semi standard non polar | 33892256 | Nivalenol,4TBDMS,isomer #3 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3421.5 | Semi standard non polar | 33892256 | Nivalenol,4TBDMS,isomer #4 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3410.1 | Semi standard non polar | 33892256 | Nivalenol,4TBDMS,isomer #5 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3442.5 | Semi standard non polar | 33892256 | Nivalenol,5TBDMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3530.4 | Semi standard non polar | 33892256 | Nivalenol,5TBDMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3663.9 | Standard non polar | 33892256 | Nivalenol,5TBDMS,isomer #1 | CC1=C[C@H]2O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)([C@@]2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)[C@@]31CO1 | 3099.3 | Standard 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 - Nivalenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kai-6290000000-2911fd296ba057ae09a6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS (4 TMS) - 70eV, Positive | splash10-000i-1022190000-2a675063c4f13c2c2f00 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS (TBDMS_3_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS (TBDMS_3_5) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS (TBDMS_3_6) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS (TBDMS_4_2) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS (TBDMS_4_3) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS (TBDMS_4_4) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nivalenol GC-MS ("Nivalenol,2TBDMS,#4" TMS) - 70eV, Positive | Not Available | 2021-10-14 | 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 - Nivalenol 10V, Positive-QTOF | splash10-01ot-0095000000-1a5c96aabc3407c96a58 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 20V, Positive-QTOF | splash10-054t-0691000000-27d03079b4a3017e4ae6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 40V, Positive-QTOF | splash10-004i-4690000000-0e33ef132bad47787225 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 10V, Negative-QTOF | splash10-03di-0059000000-ff9e3108776ac7ec47e0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 20V, Negative-QTOF | splash10-03ec-0291000000-e9bacc0055cfdbc1ce73 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 40V, Negative-QTOF | splash10-0v0a-7900000000-3fed75622c3dfbbf2ace | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 10V, Negative-QTOF | splash10-03di-0009000000-8c08f5008f04459cecc5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 20V, Negative-QTOF | splash10-03di-0069000000-31d25081330244050f03 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 40V, Negative-QTOF | splash10-001l-4970000000-17c950a72b871800b391 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 10V, Positive-QTOF | splash10-03di-0009000000-77331bab21c19de7c6e5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 20V, Positive-QTOF | splash10-03e9-0097000000-b75a12b7a67f62d1c60b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nivalenol 40V, Positive-QTOF | splash10-0w30-3292000000-d226ebdf00fdf68ba374 | 2021-09-25 | 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) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
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