| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 17:44:20 UTC |
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| Updated at | 2022-09-05 17:44:20 UTC |
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| NP-MRD ID | NP0217400 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-ol |
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| Description | 7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-ol is found in Achillea clypeolata, Acorus calamus, Artemisia campestris, Artemisia pygmaea, Blumea balsamifera, Callitris intratropica, Calycanthus chinensis, Carissa spinarum, Chamaecyparis formosensis, Chamaecyparis obtusa, Chrysanthemum indicum, Cryptomeria japonica, Dysphania graveolens, Goniothalamus tapis, Hedychium coronarium, Hedychium spicatum, Laggera crispata, Neolitsea hiiranensis, Pluchea sagittalis, Ratibida mexicana, Sphaeranthus indicus, Trichilia claussenii, Ursinia trifida and Zingiber ottensii. 7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)(O)C1CCC2(C)CCCC(C)(O)C2C1 InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H28O2 |
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| Average Mass | 240.3870 Da |
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| Monoisotopic Mass | 240.20893 Da |
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| IUPAC Name | 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-1-ol |
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| Traditional Name | 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalen-1-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)(O)C1CCC2(C)CCCC(C)(O)C2C1 |
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| InChI Identifier | InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3 |
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| InChI Key | LKKDASYGWYYFIK-UHFFFAOYSA-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 eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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