| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:08:02 UTC |
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| Updated at | 2022-09-12 14:08:02 UTC |
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| NP-MRD ID | NP0329599 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl (2e,4e)-hexa-2,4-dienoate |
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| Description | 5,6-Epoxy-pinolidoxin belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl (2e,4e)-hexa-2,4-dienoate is found in Didymella pinodes. Based on a literature review very few articles have been published on 5,6-epoxy-pinolidoxin. |
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| Structure | CCCC1OC(=O)C(CCC2OC2C(O)C1O)OC(=O)\C=C\C=C\C InChI=1S/C18H26O7/c1-3-5-6-8-14(19)23-13-10-9-12-17(24-12)16(21)15(20)11(7-4-2)25-18(13)22/h3,5-6,8,11-13,15-17,20-21H,4,7,9-10H2,1-2H3/b5-3+,8-6+ |
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| Synonyms | Not Available |
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| Chemical Formula | C18H26O7 |
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| Average Mass | 354.3990 Da |
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| Monoisotopic Mass | 354.16785 Da |
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| IUPAC Name | 2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl (2E,4E)-hexa-2,4-dienoate |
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| Traditional Name | 2,3-dihydroxy-6-oxo-4-propyl-5,11-dioxabicyclo[8.1.0]undecan-7-yl (2E,4E)-hexa-2,4-dienoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCCC1OC(=O)C(CCC2OC2C(O)C1O)OC(=O)\C=C\C=C\C |
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| InChI Identifier | InChI=1S/C18H26O7/c1-3-5-6-8-14(19)23-13-10-9-12-17(24-12)16(21)15(20)11(7-4-2)25-18(13)22/h3,5-6,8,11-13,15-17,20-21H,4,7,9-10H2,1-2H3/b5-3+,8-6+ |
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| InChI Key | SHDFNLHXMKWTEL-QFXXITGJSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acid esters |
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| Direct Parent | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Lactone
- 1,2-diol
- Secondary alcohol
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Dialkyl ether
- Oxirane
- Ether
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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