Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 21:59:00 UTC |
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Updated at | 2022-09-02 21:59:01 UTC |
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NP-MRD ID | NP0163371 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3as,4s,7ar)-4-(acetyloxy)-5-[(2s)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate |
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Description | [(3AS,4S,7aR)-4-(acetyloxy)-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. [(3as,4s,7ar)-4-(acetyloxy)-5-[(2s)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate is found in Eriophyllum lanatum. Based on a literature review very few articles have been published on [(3aS,4S,7aR)-4-(acetyloxy)-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate. |
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Structure | CC(C)C(=O)OCC1=C([C@@H](C)CCCO)[C@@H](OC(C)=O)[C@@H]2[C@@H](C1)OC(=O)C2=C InChI=1S/C21H30O7/c1-11(2)20(24)26-10-15-9-16-18(13(4)21(25)28-16)19(27-14(5)23)17(15)12(3)7-6-8-22/h11-12,16,18-19,22H,4,6-10H2,1-3,5H3/t12-,16+,18-,19+/m0/s1 |
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Synonyms | Value | Source |
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[(3AS,4S,7ar)-4-(acetyloxy)-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-yl]methyl 2-methylpropanoic acid | Generator |
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Chemical Formula | C21H30O7 |
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Average Mass | 394.4640 Da |
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Monoisotopic Mass | 394.19915 Da |
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IUPAC Name | [(3aS,4S,7aR)-4-(acetyloxy)-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate |
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Traditional Name | [(3aS,4S,7aR)-4-(acetyloxy)-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)OCC1=C([C@@H](C)CCCO)[C@@H](OC(C)=O)[C@@H]2[C@@H](C1)OC(=O)C2=C |
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InChI Identifier | InChI=1S/C21H30O7/c1-11(2)20(24)26-10-15-9-16-18(13(4)21(25)28-16)19(27-14(5)23)17(15)12(3)7-6-8-22/h11-12,16,18-19,22H,4,6-10H2,1-3,5H3/t12-,16+,18-,19+/m0/s1 |
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InChI Key | MNCUXYVVTSAHJK-SZUHRMQMSA-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Sesquiterpenoid
- Benzofuran
- Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen 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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