Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 21:19:59 UTC |
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Updated at | 2022-04-28 21:19:59 UTC |
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NP-MRD ID | NP0076173 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Aposphaerin C |
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Description | 2-[(2S)-7-hydroxy-4-oxo-2-[(1E)-pent-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-5-yl]acetic acid belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Aposphaerin C is found in Paraphaeosphaeria quadriseptata. Based on a literature review very few articles have been published on 2-[(2S)-7-hydroxy-4-oxo-2-[(1E)-pent-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-5-yl]acetic acid. |
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Structure | CCC\C=C\[C@@H]1CC(=O)C2=C(CC(O)=O)C=C(O)C=C2O1 InChI=1S/C16H18O5/c1-2-3-4-5-12-9-13(18)16-10(7-15(19)20)6-11(17)8-14(16)21-12/h4-6,8,12,17H,2-3,7,9H2,1H3,(H,19,20)/b5-4+/t12-/m1/s1 |
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Synonyms | Value | Source |
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2-[(2S)-7-Hydroxy-4-oxo-2-[(1E)-pent-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-5-yl]acetate | Generator |
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Chemical Formula | C16H18O5 |
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Average Mass | 290.3150 Da |
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Monoisotopic Mass | 290.11542 Da |
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IUPAC Name | 2-[(2S)-7-hydroxy-4-oxo-2-[(1E)-pent-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-5-yl]acetic acid |
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Traditional Name | [(2S)-7-hydroxy-4-oxo-2-[(1E)-pent-1-en-1-yl]-2,3-dihydro-1-benzopyran-5-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC\C=C\[C@@H]1CC(=O)C2=C(CC(O)=O)C=C(O)C=C2O1 |
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InChI Identifier | InChI=1S/C16H18O5/c1-2-3-4-5-12-9-13(18)16-10(7-15(19)20)6-11(17)8-14(16)21-12/h4-6,8,12,17H,2-3,7,9H2,1H3,(H,19,20)/b5-4+/t12-/m1/s1 |
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InChI Key | ARPNPDSBSVFTDI-ZYOFXKKJSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. |
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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 | Chromones |
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Alternative Parents | |
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Substituents | - Chromone
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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