Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:59:48 UTC |
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Update Date | 2022-03-07 02:56:58 UTC |
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HMDB ID | HMDB0041328 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3'-Deaminofusarochromanone |
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Description | 3'-Deaminofusarochromanone belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on 3'-Deaminofusarochromanone. |
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Structure | CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)CCCO)=C2N InChI=1S/C15H19NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h5-6,17H,3-4,7-8,16H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H19NO4 |
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Average Molecular Weight | 277.3157 |
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Monoisotopic Molecular Weight | 277.131408101 |
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IUPAC Name | 5-amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 5-amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-3H-1-benzopyran-4-one |
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CAS Registry Number | 162287-96-9 |
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SMILES | CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)CCCO)=C2N |
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InChI Identifier | InChI=1S/C15H19NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h5-6,17H,3-4,7-8,16H2,1-2H3 |
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InChI Key | GUILTLWLDALBNW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 2,2-dimethyl-1-benzopyrans |
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Alternative Parents | |
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Substituents | - 2,2-dimethyl-1-benzopyran
- Butyrophenone
- Chromone
- Aryl ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- Benzenoid
- Vinylogous amide
- Ketone
- Oxacycle
- Ether
- Hydrocarbon derivative
- Organic oxide
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | Not Available |
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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'-Deaminofusarochromanone,1TMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C)=C2N)O1 | 2490.7 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,1TMS,isomer #2 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO)=C2N[Si](C)(C)C)O1 | 2493.9 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,2TMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C)=C2N[Si](C)(C)C)O1 | 2535.7 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,2TMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C)=C2N[Si](C)(C)C)O1 | 2559.9 | Standard non polar | 33892256 | 3'-Deaminofusarochromanone,2TMS,isomer #2 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO)=C2N([Si](C)(C)C)[Si](C)(C)C)O1 | 2415.7 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,2TMS,isomer #2 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO)=C2N([Si](C)(C)C)[Si](C)(C)C)O1 | 2587.3 | Standard non polar | 33892256 | 3'-Deaminofusarochromanone,3TMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1 | 2454.3 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,3TMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)O1 | 2605.1 | Standard non polar | 33892256 | 3'-Deaminofusarochromanone,1TBDMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C(C)(C)C)=C2N)O1 | 2745.5 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,1TBDMS,isomer #2 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO)=C2N[Si](C)(C)C(C)(C)C)O1 | 2760.1 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,2TBDMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1 | 2984.1 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,2TBDMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C(C)(C)C)=C2N[Si](C)(C)C(C)(C)C)O1 | 2983.0 | Standard non polar | 33892256 | 3'-Deaminofusarochromanone,2TBDMS,isomer #2 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1 | 2922.3 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,2TBDMS,isomer #2 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1 | 3006.7 | Standard non polar | 33892256 | 3'-Deaminofusarochromanone,3TBDMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1 | 3144.7 | Semi standard non polar | 33892256 | 3'-Deaminofusarochromanone,3TBDMS,isomer #1 | CC1(C)CC(=O)C2=C(C=CC(C(=O)CCCO[Si](C)(C)C(C)(C)C)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O1 | 3232.3 | 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 - 3'-Deaminofusarochromanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-07vl-6290000000-840927bbbefa7120024e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Deaminofusarochromanone GC-MS (1 TMS) - 70eV, Positive | splash10-00xr-9331000000-710433b683894cfee470 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Deaminofusarochromanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Deaminofusarochromanone 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'-Deaminofusarochromanone 10V, Positive-QTOF | splash10-03fr-1090000000-3b6254bb63eab0dcee38 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 20V, Positive-QTOF | splash10-0297-4190000000-1da8bcda27f966e6b92d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 40V, Positive-QTOF | splash10-0ab9-9310000000-bff931f215fd3c039182 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 10V, Negative-QTOF | splash10-004i-0090000000-c35fd126044103a1f589 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 20V, Negative-QTOF | splash10-056u-1290000000-6a7417b59eaeccc11b46 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 40V, Negative-QTOF | splash10-0axu-4920000000-bb284fc7c341208a6043 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 10V, Positive-QTOF | splash10-004i-0090000000-49956ee3863af9d0cf9f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 20V, Positive-QTOF | splash10-01sl-0190000000-24b5f441ccaafd6d36f3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 40V, Positive-QTOF | splash10-00du-2920000000-2eec4932f77cb0d4ef2c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 10V, Negative-QTOF | splash10-004l-0490000000-7c4db7da7c8d642c51b8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 20V, Negative-QTOF | splash10-002f-0590000000-788852b9ed203d1625fb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Deaminofusarochromanone 40V, Negative-QTOF | splash10-00si-3960000000-5e43fefbc4044f12104a | 2021-09-22 | Wishart Lab | View Spectrum |
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