| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 08:30:21 UTC |
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| Updated at | 2022-09-12 08:30:22 UTC |
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| NP-MRD ID | NP0326687 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,3ar,4s,7s,8r,8ar)-7-isopropyl-1,4-dimethyl-octahydroazulene-1,4,8-triol |
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| Description | (1S,3aalpha,8abeta)-Decahydro-7beta-isopropyl-1,4-dimethylazulene-1beta,4beta,8beta-triol belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. (1s,3ar,4s,7s,8r,8ar)-7-isopropyl-1,4-dimethyl-octahydroazulene-1,4,8-triol is found in Pluchea dioscoridis, Sinacalia tangutica and Teucrium leucocladum. Based on a literature review very few articles have been published on (1S,3aalpha,8abeta)-Decahydro-7beta-isopropyl-1,4-dimethylazulene-1beta,4beta,8beta-triol. |
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| Structure | CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2[C@@H]1O InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1S,3Aalpha,8abeta)-decahydro-7b-isopropyl-1,4-dimethylazulene-1b,4b,8b-triol | Generator | | (1S,3Aalpha,8abeta)-decahydro-7β-isopropyl-1,4-dimethylazulene-1β,4β,8β-triol | Generator |
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| Chemical Formula | C15H28O3 |
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| Average Mass | 256.3860 Da |
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| Monoisotopic Mass | 256.20384 Da |
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| IUPAC Name | (1S,3aR,4S,7S,8R,8aR)-1,4-dimethyl-7-(propan-2-yl)-decahydroazulene-1,4,8-triol |
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| Traditional Name | (1S,3aR,4S,7S,8R,8aR)-7-isopropyl-1,4-dimethyl-octahydroazulene-1,4,8-triol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2[C@@H]1O |
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| InChI Identifier | InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m0/s1 |
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| InChI Key | CXQOZINRAFPQEX-ZYIYBEKCSA-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 guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. |
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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 | Guaianes |
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| Alternative Parents | |
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| Substituents | - Guaiane sesquiterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Polyol
- 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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