| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 10:14:41 UTC |
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| Updated at | 2022-04-28 10:14:41 UTC |
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| NP-MRD ID | NP0066077 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Havardol |
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| Description | (4AS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Havardol is found in Grindelia havardii. Based on a literature review very few articles have been published on (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one. |
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| Structure | C[C@H](CCO)CCC1=CC(=O)C[C@@H]2C(C)(C)CCC[C@]12C InChI=1S/C19H32O2/c1-14(8-11-20)6-7-15-12-16(21)13-17-18(2,3)9-5-10-19(15,17)4/h12,14,17,20H,5-11,13H2,1-4H3/t14-,17+,19+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H32O2 |
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| Average Mass | 292.4630 Da |
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| Monoisotopic Mass | 292.24023 Da |
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| IUPAC Name | (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one |
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| Traditional Name | (4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](CCO)CCC1=CC(=O)C[C@@H]2C(C)(C)CCC[C@]12C |
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| InChI Identifier | InChI=1S/C19H32O2/c1-14(8-11-20)6-7-15-12-16(21)13-17-18(2,3)9-5-10-19(15,17)4/h12,14,17,20H,5-11,13H2,1-4H3/t14-,17+,19+/m0/s1 |
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| InChI Key | NRKQQDUSFYIZFS-POZUXBRTSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty alcohols |
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| Direct Parent | Fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Fatty alcohol
- Cyclohexenone
- Cyclic ketone
- Ketone
- 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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