Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:20:17 UTC |
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Updated at | 2022-09-12 03:20:18 UTC |
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NP-MRD ID | NP0323723 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,4ar,5s,7e,8ar)-5-hydroxy-7-(1-hydroxypropan-2-ylidene)-1,8a-dimethyl-6-oxo-hexahydro-1h-naphthalen-2-yl (2e,4e,6e)-5-methyldodeca-2,4,6-trienoate |
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Description | (1R,2R,4aR,5S,7E,8aR)-5-hydroxy-7-(1-hydroxypropan-2-ylidene)-1,8a-dimethyl-6-oxo-decahydronaphthalen-2-yl (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review very few articles have been published on (1R,2R,4aR,5S,7E,8aR)-5-hydroxy-7-(1-hydroxypropan-2-ylidene)-1,8a-dimethyl-6-oxo-decahydronaphthalen-2-yl (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate. |
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Structure | CCCCC\C=C\C(\C)=C\C=C\C(=O)O[C@@H]1CC[C@H]2[C@H](O)C(=O)\C(C[C@]2(C)[C@H]1C)=C(/C)CO InChI=1S/C28H42O5/c1-6-7-8-9-10-12-19(2)13-11-14-25(30)33-24-16-15-23-27(32)26(31)22(20(3)18-29)17-28(23,5)21(24)4/h10-14,21,23-24,27,29,32H,6-9,15-18H2,1-5H3/b12-10+,14-11+,19-13+,22-20+/t21-,23-,24+,27-,28+/m0/s1 |
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Synonyms | Value | Source |
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(1R,2R,4AR,5S,7E,8ar)-5-hydroxy-7-(1-hydroxypropan-2-ylidene)-1,8a-dimethyl-6-oxo-decahydronaphthalen-2-yl (2E,4E,6E)-5-methyldodeca-2,4,6-trienoic acid | Generator |
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Chemical Formula | C28H42O5 |
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Average Mass | 458.6390 Da |
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Monoisotopic Mass | 458.30322 Da |
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IUPAC Name | (1R,2R,4aR,5S,7E,8aR)-5-hydroxy-7-(1-hydroxypropan-2-ylidene)-1,8a-dimethyl-6-oxo-decahydronaphthalen-2-yl (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate |
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Traditional Name | (1R,2R,4aR,5S,7E,8aR)-5-hydroxy-7-(1-hydroxypropan-2-ylidene)-1,8a-dimethyl-6-oxo-hexahydro-1H-naphthalen-2-yl (2E,4E,6E)-5-methyldodeca-2,4,6-trienoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C\C(\C)=C\C=C\C(=O)O[C@@H]1CC[C@H]2[C@H](O)C(=O)\C(C[C@]2(C)[C@H]1C)=C(/C)CO |
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InChI Identifier | InChI=1S/C28H42O5/c1-6-7-8-9-10-12-19(2)13-11-14-25(30)33-24-16-15-23-27(32)26(31)22(20(3)18-29)17-28(23,5)21(24)4/h10-14,21,23-24,27,29,32H,6-9,15-18H2,1-5H3/b12-10+,14-11+,19-13+,22-20+/t21-,23-,24+,27-,28+/m0/s1 |
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InChI Key | HVMGZGISBALRNN-XPGLAVBJSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
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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 | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eremophilane 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
- Primary alcohol
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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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