| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:05:22 UTC |
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| Updated at | 2022-09-12 15:05:23 UTC |
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| NP-MRD ID | NP0330074 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3r,6e)-3-ethenyl-1-(2-hydroxy-6-methylphenyl)-3,7,11-trimethyldodeca-6,10-dien-1-one |
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| Description | (3R,6E)-3-ethenyl-1-(2-hydroxy-6-methylphenyl)-3,7,11-trimethyldodeca-6,10-dien-1-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (3r,6e)-3-ethenyl-1-(2-hydroxy-6-methylphenyl)-3,7,11-trimethyldodeca-6,10-dien-1-one is found in Nassauvia pyramidalis. Based on a literature review very few articles have been published on (3R,6E)-3-ethenyl-1-(2-hydroxy-6-methylphenyl)-3,7,11-trimethyldodeca-6,10-dien-1-one. |
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| Structure | CC(C)=CCC\C(C)=C\CC[C@](C)(CC(=O)C1=C(C)C=CC=C1O)C=C InChI=1S/C24H34O2/c1-7-24(6,16-10-13-19(4)12-8-11-18(2)3)17-22(26)23-20(5)14-9-15-21(23)25/h7,9,11,13-15,25H,1,8,10,12,16-17H2,2-6H3/b19-13+/t24-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C24H34O2 |
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| Average Mass | 354.5340 Da |
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| Monoisotopic Mass | 354.25588 Da |
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| IUPAC Name | (3R,6E)-3-ethenyl-1-(2-hydroxy-6-methylphenyl)-3,7,11-trimethyldodeca-6,10-dien-1-one |
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| Traditional Name | (3R,6E)-3-ethenyl-1-(2-hydroxy-6-methylphenyl)-3,7,11-trimethyldodeca-6,10-dien-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCC\C(C)=C\CC[C@](C)(CC(=O)C1=C(C)C=CC=C1O)C=C |
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| InChI Identifier | InChI=1S/C24H34O2/c1-7-24(6,16-10-13-19(4)12-8-11-18(2)3)17-22(26)23-20(5)14-9-15-21(23)25/h7,9,11,13-15,25H,1,8,10,12,16-17H2,2-6H3/b19-13+/t24-/m1/s1 |
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| InChI Key | UFLUYCOKQUZAAI-MFGYPMPUSA-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 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
- Alkyl-phenylketone
- Butyrophenone
- Phenylketone
- Benzoyl
- M-cresol
- Aryl ketone
- Aryl alkyl ketone
- Toluene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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