Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 18:01:20 UTC |
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Updated at | 2021-06-30 00:04:29 UTC |
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NP-MRD ID | NP0034234 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-3-hydroxy-alpha-muurolene |
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Provided By | JEOL Database |
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Description | CHEMBL572121 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (+)-3-hydroxy-alpha-muurolene is found in Phyllodesmium lizardensis. It was first documented in 2009 (Affeld, S., et al.). Based on a literature review very few articles have been published on CHEMBL572121. |
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Structure | [H]O[C@@]1([H])C(=C([H])[C@@]2([H])[C@]([H])(C(=C([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[H] InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,7,9,12-16H,6,8H2,1-4H3/t12-,13+,14-,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O |
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Average Mass | 220.3560 Da |
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Monoisotopic Mass | 220.18272 Da |
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IUPAC Name | (2R,4aS,5R,8aR)-3,8-dimethyl-5-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol |
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Traditional Name | (2R,4aS,5R,8aR)-5-isopropyl-3,8-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])C(=C([H])[C@@]2([H])[C@]([H])(C(=C([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,7,9,12-16H,6,8H2,1-4H3/t12-,13+,14-,15-/m1/s1 |
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InChI Key | XYCKDFDUKUYASB-LXTVHRRPSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Cadinane sesquiterpenoid
- Secondary 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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