Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:44:56 UTC |
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Updated at | 2022-09-07 20:44:57 UTC |
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NP-MRD ID | NP0256041 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(4ar,5s,6r,8ar)-5-[(3s)-5-hydroxy-3-methylpentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
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Description | [(4AR,5S,6R,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl acetate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. [(4ar,5s,6r,8ar)-5-[(3s)-5-hydroxy-3-methylpentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate is found in Baccharis trinervis. Based on a literature review very few articles have been published on [(4aR,5S,6R,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl acetate. |
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Structure | C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC=C2COC(C)=O InChI=1S/C22H38O3/c1-16(11-14-23)9-12-21(4)17(2)10-13-22(5)19(15-25-18(3)24)7-6-8-20(21)22/h7,16-17,20,23H,6,8-15H2,1-5H3/t16-,17+,20+,21-,22-/m0/s1 |
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Synonyms | Value | Source |
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[(4AR,5S,6R,8ar)-5-[(3S)-5-hydroxy-3-methylpentyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl acetic acid | Generator |
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Chemical Formula | C22H38O3 |
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Average Mass | 350.5430 Da |
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Monoisotopic Mass | 350.28210 Da |
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IUPAC Name | [(4aR,5S,6R,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl acetate |
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Traditional Name | [(4aR,5S,6R,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC=C2COC(C)=O |
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InChI Identifier | InChI=1S/C22H38O3/c1-16(11-14-23)9-12-21(4)17(2)10-13-22(5)19(15-25-18(3)24)7-6-8-20(21)22/h7,16-17,20,23H,6,8-15H2,1-5H3/t16-,17+,20+,21-,22-/m0/s1 |
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InChI Key | SLGMGFKPPLEAAO-HFQQBTNDSA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Fatty alcohol
- Fatty acyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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