Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 17:39:46 UTC |
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Updated at | 2022-09-07 17:39:46 UTC |
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NP-MRD ID | NP0253713 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,7,11-trimethyl-6-oxo-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-4-yl acetate |
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Description | 3,7,11-Trimethyl-6-oxo-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-4-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3,7,11-trimethyl-6-oxo-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-4-yl acetate is found in Pseudocosmospora joca. Based on a literature review very few articles have been published on 3,7,11-trimethyl-6-oxo-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-4-yl acetate. |
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Structure | CC(CCC=C(C)C)C(=O)CC(OC(C)=O)C(C)=CCOC(C(O)CO)C(O)C(O)CO InChI=1S/C23H40O9/c1-14(2)7-6-8-15(3)18(27)11-21(32-17(5)26)16(4)9-10-31-23(20(29)13-25)22(30)19(28)12-24/h7,9,15,19-25,28-30H,6,8,10-13H2,1-5H3 |
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Synonyms | Value | Source |
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3,7,11-Trimethyl-6-oxo-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-4-yl acetic acid | Generator |
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Chemical Formula | C23H40O9 |
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Average Mass | 460.5640 Da |
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Monoisotopic Mass | 460.26723 Da |
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IUPAC Name | 3,7,11-trimethyl-6-oxo-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-4-yl acetate |
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Traditional Name | 3,7,11-trimethyl-6-oxo-1-[(1,2,4,5,6-pentahydroxyhexan-3-yl)oxy]dodeca-2,10-dien-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC=C(C)C)C(=O)CC(OC(C)=O)C(C)=CCOC(C(O)CO)C(O)C(O)CO |
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InChI Identifier | InChI=1S/C23H40O9/c1-14(2)7-6-8-15(3)18(27)11-21(32-17(5)26)16(4)9-10-31-23(20(29)13-25)22(30)19(28)12-24/h7,9,15,19-25,28-30H,6,8,10-13H2,1-5H3 |
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InChI Key | SNXUZSSJIJDDDP-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 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
- Fatty alcohol ester
- Fatty alcohol
- Monosaccharide
- Fatty acyl
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Organic oxide
- Organic oxygen compound
- 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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