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 18:10:44 UTC |
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Update Date | 2022-03-07 02:53:42 UTC |
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HMDB ID | HMDB0033444 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 15-Acetyl-4-deoxynivalenol |
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Description | 2'-Deoxyguanosine belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. 2'-Deoxyguanosine is a moderately basic compound (based on its pKa). In humans, 2'-deoxyguanosine is involved in the metabolic disorder called xanthine dehydrogenase deficiency (xanthinuria). Outside of the human body, 2'-Deoxyguanosine has been detected, but not quantified in, a few different foods, such as green beans, pulses, and yellow wax beans. This could make 2'-deoxyguanosine a potential biomarker for the consumption of these foods. |
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Structure | CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1 InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3 |
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Synonyms | Value | Source |
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15-Acetoxy-12,13-epoxy-3,7-dihydroxy-9-trichothecen-8-one | HMDB | 15-Acetyldeoxynivalenol | HMDB | 15-Acetylvomitoxin | HMDB | 15-Monoacetyldeoxynivalenol | MeSH, HMDB | 15ADON | MeSH, HMDB | 15-ADON | MeSH, HMDB | {3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-yl}methyl acetic acid | Generator |
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Chemical Formula | C17H22O7 |
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Average Molecular Weight | 338.3524 |
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Monoisotopic Molecular Weight | 338.136553058 |
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IUPAC Name | 3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate |
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Traditional Name | 3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate |
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CAS Registry Number | 88337-96-6 |
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SMILES | CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1 |
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InChI Identifier | InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3 |
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InChI Key | IDGRYIRJIFKTAN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Purine nucleosides |
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Sub Class | Purine 2'-deoxyribonucleosides |
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Direct Parent | Purine 2'-deoxyribonucleosides |
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Alternative Parents | |
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Substituents | - Purine 2'-deoxyribonucleoside
- 6-oxopurine
- Hypoxanthine
- Purinone
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Pyrimidone
- N-substituted imidazole
- Pyrimidine
- Azole
- Imidazole
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Amine
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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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 | 140 - 141 °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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15-Acetyl-4-deoxynivalenol,1TMS,isomer #1 | CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C)OC1C(O)CC2(C)C12CO2 | 2626.7 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,1TMS,isomer #2 | CC(=O)OCC12C(C=C(C)C(=O)C1O)OC1C(O[Si](C)(C)C)CC2(C)C12CO2 | 2595.4 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,1TMS,isomer #3 | CC(=O)OCC12C(O)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O)CC2(C)C12CO2 | 2528.4 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,2TMS,isomer #1 | CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C)OC1C(O[Si](C)(C)C)CC2(C)C12CO2 | 2614.9 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,2TMS,isomer #2 | CC(=O)OCC12C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O)CC2(C)C12CO2 | 2507.2 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,2TMS,isomer #3 | CC(=O)OCC12C(O)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)CC2(C)C12CO2 | 2526.4 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,3TMS,isomer #1 | CC(=O)OCC12C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)CC2(C)C12CO2 | 2521.0 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,3TMS,isomer #1 | CC(=O)OCC12C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C)CC2(C)C12CO2 | 2603.7 | Standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,1TBDMS,isomer #1 | CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C(C)(C)C)OC1C(O)CC2(C)C12CO2 | 2869.3 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,1TBDMS,isomer #2 | CC(=O)OCC12C(C=C(C)C(=O)C1O)OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2 | 2849.5 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,1TBDMS,isomer #3 | CC(=O)OCC12C(O)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)CC2(C)C12CO2 | 2795.2 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,2TBDMS,isomer #1 | CC(=O)OCC12C(C=C(C)C(=O)C1O[Si](C)(C)C(C)(C)C)OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2 | 3098.1 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,2TBDMS,isomer #2 | CC(=O)OCC12C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O)CC2(C)C12CO2 | 2993.4 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,2TBDMS,isomer #3 | CC(=O)OCC12C(O)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2 | 3029.8 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,3TBDMS,isomer #1 | CC(=O)OCC12C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2 | 3213.7 | Semi standard non polar | 33892256 | 15-Acetyl-4-deoxynivalenol,3TBDMS,isomer #1 | CC(=O)OCC12C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1OC1C(O[Si](C)(C)C(C)(C)C)CC2(C)C12CO2 | 3250.3 | 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 - 15-Acetyl-4-deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-9533000000-9e92c62e115bae51f49e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (2 TMS) - 70eV, Positive | splash10-03dj-8793400000-6f954d334d561ef7154b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Acetyl-4-deoxynivalenol GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 15-Acetyl-4-deoxynivalenol 10V, Positive-QTOF | splash10-002r-0059000000-eec38a1db65e70327737 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 20V, Positive-QTOF | splash10-01tc-1794000000-273e4cf88f3e2fb17ab3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 40V, Positive-QTOF | splash10-03fr-3490000000-74e06a431273614da249 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 10V, Negative-QTOF | splash10-000i-3029000000-d44fae66185e84efff10 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 20V, Negative-QTOF | splash10-0a4i-9355000000-486ee4ce2d901d79ce4b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 40V, Negative-QTOF | splash10-0007-8900000000-70334a00b33bfad01a3e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 10V, Positive-QTOF | splash10-000i-0019000000-49357b54d509c0134c7d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 20V, Positive-QTOF | splash10-00kb-0091000000-5d6ae125da6443e1ca3b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 40V, Positive-QTOF | splash10-002f-9532000000-3d5c24c7f40c6a56e071 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 10V, Negative-QTOF | splash10-000i-1039000000-2c18ea36fa2131479078 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 20V, Negative-QTOF | splash10-0a4i-9032000000-fff6a0545ba4309b653e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Acetyl-4-deoxynivalenol 40V, Negative-QTOF | splash10-0596-9410000000-e71ae6b3f4dd216558ed | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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