| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 03:39:28 UTC |
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| Updated at | 2022-09-03 03:39:28 UTC |
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| NP-MRD ID | NP0167966 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-{7-hydroxy-2,9,12-trimethyl-16-methylidene-8-oxo-19-oxatricyclo[13.3.1.0⁵,⁹]nonadeca-2,6,11-trien-6-yl}propyl acetate |
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| Description | 2-{7-Hydroxy-2,9,12-trimethyl-16-methylidene-8-oxo-19-oxatricyclo[13.3.1.0⁵,⁹]Nonadeca-2,6,11-trien-6-yl}propyl acetate belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 2-{7-hydroxy-2,9,12-trimethyl-16-methylidene-8-oxo-19-oxatricyclo[13.3.1.0⁵,⁹]nonadeca-2,6,11-trien-6-yl}propyl acetate is found in Fusarium proliferatum. Based on a literature review very few articles have been published on 2-{7-hydroxy-2,9,12-trimethyl-16-methylidene-8-oxo-19-oxatricyclo[13.3.1.0⁵,⁹]Nonadeca-2,6,11-trien-6-yl}propyl acetate. |
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| Structure | CC(COC(C)=O)C1=C(O)C(=O)C2(C)CC=C(C)CCC3OC(CCC3=C)C(C)=CCC12 InChI=1S/C27H38O5/c1-16-7-11-22-18(3)9-12-23(32-22)17(2)8-10-21-24(19(4)15-31-20(5)28)25(29)26(30)27(21,6)14-13-16/h8,13,19,21-23,29H,3,7,9-12,14-15H2,1-2,4-6H3 |
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| Synonyms | | Value | Source |
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| 2-{7-hydroxy-2,9,12-trimethyl-16-methylidene-8-oxo-19-oxatricyclo[13.3.1.0,]nonadeca-2,6,11-trien-6-yl}propyl acetic acid | Generator |
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| Chemical Formula | C27H38O5 |
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| Average Mass | 442.5960 Da |
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| Monoisotopic Mass | 442.27192 Da |
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| IUPAC Name | 2-{7-hydroxy-2,9,12-trimethyl-16-methylidene-8-oxo-19-oxatricyclo[13.3.1.0^{5,9}]nonadeca-2,6,11-trien-6-yl}propyl acetate |
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| Traditional Name | 2-{7-hydroxy-2,9,12-trimethyl-16-methylidene-8-oxo-19-oxatricyclo[13.3.1.0^{5,9}]nonadeca-2,6,11-trien-6-yl}propyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(COC(C)=O)C1=C(O)C(=O)C2(C)CC=C(C)CCC3OC(CCC3=C)C(C)=CCC12 |
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| InChI Identifier | InChI=1S/C27H38O5/c1-16-7-11-22-18(3)9-12-23(32-22)17(2)8-10-21-24(19(4)15-31-20(5)28)25(29)26(30)27(21,6)14-13-16/h8,13,19,21-23,29H,3,7,9-12,14-15H2,1-2,4-6H3 |
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| InChI Key | APCDRCIHROIXMD-UHFFFAOYSA-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxanes |
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| Sub Class | Not Available |
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| Direct Parent | Oxanes |
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| Alternative Parents | |
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| Substituents | - Oxane
- Ketone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Enol
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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