Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:42:57 UTC |
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Updated at | 2021-06-29 23:50:43 UTC |
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NP-MRD ID | NP0025640 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Hedaol C |
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Provided By | JEOL Database |
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Description | (5E,10E,14R)-14-hydroxy-2,6,10-trimethylpentadeca-2,5,10-trien-4-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Hedaol C is found in Sargassum hemiphyllum and Sargassum sp.. It was first documented in 2001 (Takada, N., et al.). Based on a literature review very few articles have been published on (5E,10E,14R)-14-hydroxy-2,6,10-trimethylpentadeca-2,5,10-trien-4-one. |
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Structure | [H]O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] InChI=1S/C18H30O2/c1-14(2)12-18(20)13-16(4)10-6-8-15(3)9-7-11-17(5)19/h9,12-13,17,19H,6-8,10-11H2,1-5H3/b15-9+,16-13+/t17-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H30O2 |
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Average Mass | 278.4360 Da |
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Monoisotopic Mass | 278.22458 Da |
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IUPAC Name | (5E,10E,14R)-14-hydroxy-2,6,10-trimethylpentadeca-2,5,10-trien-4-one |
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Traditional Name | (5E,10E,14R)-14-hydroxy-2,6,10-trimethylpentadeca-2,5,10-trien-4-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] |
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InChI Identifier | InChI=1S/C18H30O2/c1-14(2)12-18(20)13-16(4)10-6-8-15(3)9-7-11-17(5)19/h9,12-13,17,19H,6-8,10-11H2,1-5H3/b15-9+,16-13+/t17-/m1/s1 |
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InChI Key | TZNBCSGCHOVZDX-KOCIXHNPSA-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, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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
- Farsesane sesquiterpenoid
- Long chain fatty alcohol
- Fatty alcohol
- Fatty acyl
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Ketone
- Secondary alcohol
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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