Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 11:24:10 UTC |
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Updated at | 2022-09-07 11:24:11 UTC |
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NP-MRD ID | NP0248968 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1z,3ar,5s,6s,7s,7ar)-1-ethylidene-6-hydroxy-7-isopropyl-4-methylidene-2-oxo-hexahydroinden-5-yl (2z)-2-methylbut-2-enoate |
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Description | (1Z,3aR,5S,6S,7S,7aR)-1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1z,3ar,5s,6s,7s,7ar)-1-ethylidene-6-hydroxy-7-isopropyl-4-methylidene-2-oxo-hexahydroinden-5-yl (2z)-2-methylbut-2-enoate is found in Acrisione denticulata. Based on a literature review very few articles have been published on (1Z,3aR,5S,6S,7S,7aR)-1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate. |
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Structure | C\C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H](C(C)C)[C@H]2[C@@H](CC(=O)\C2=C/C)C1=C InChI=1S/C20H28O4/c1-7-11(5)20(23)24-19-12(6)14-9-15(21)13(8-2)17(14)16(10(3)4)18(19)22/h7-8,10,14,16-19,22H,6,9H2,1-5H3/b11-7-,13-8+/t14-,16-,17+,18-,19-/m0/s1 |
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Synonyms | Value | Source |
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(1Z,3AR,5S,6S,7S,7ar)-1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C20H28O4 |
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Average Mass | 332.4400 Da |
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Monoisotopic Mass | 332.19876 Da |
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IUPAC Name | (1Z,3aR,5S,6S,7S,7aR)-1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (1Z,3aR,5S,6S,7S,7aR)-1-ethylidene-6-hydroxy-7-isopropyl-4-methylidene-2-oxo-hexahydroinden-5-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H](C(C)C)[C@H]2[C@@H](CC(=O)\C2=C/C)C1=C |
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InChI Identifier | InChI=1S/C20H28O4/c1-7-11(5)20(23)24-19-12(6)14-9-15(21)13(8-2)17(14)16(10(3)4)18(19)22/h7-8,10,14,16-19,22H,6,9H2,1-5H3/b11-7-,13-8+/t14-,16-,17+,18-,19-/m0/s1 |
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InChI Key | LEKWOAFHZQWGJG-DDACKWAISA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Oplopane sesquiterpenoid
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Cyclic ketone
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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