Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:16:38 UTC |
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Updated at | 2022-09-12 16:16:39 UTC |
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NP-MRD ID | NP0330688 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 16-hydroxy-13-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-2,5,5,9,10-pentamethyltetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-4-one |
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Description | 16-Hydroxy-13-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-2,5,5,9,10-pentamethyltetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadecan-4-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 16-hydroxy-13-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-2,5,5,9,10-pentamethyltetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-4-one is found in Viburnum dilatatum. Based on a literature review very few articles have been published on 16-hydroxy-13-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-2,5,5,9,10-pentamethyltetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadecan-4-one. |
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Structure | CC(C)=CC(=O)CC(C)(O)C1CCC2(C)C1CC(O)C1C3(C)CC(=O)C(C)(C)C3CCC21C InChI=1S/C29H46O4/c1-17(2)13-18(30)15-29(8,33)19-9-11-27(6)20(19)14-21(31)24-26(5)16-23(32)25(3,4)22(26)10-12-28(24,27)7/h13,19-22,24,31,33H,9-12,14-16H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H46O4 |
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Average Mass | 458.6830 Da |
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Monoisotopic Mass | 458.33961 Da |
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IUPAC Name | 16-hydroxy-13-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-2,5,5,9,10-pentamethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-4-one |
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Traditional Name | 16-hydroxy-13-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-2,5,5,9,10-pentamethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC(=O)CC(C)(O)C1CCC2(C)C1CC(O)C1C3(C)CC(=O)C(C)(C)C3CCC21C |
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InChI Identifier | InChI=1S/C29H46O4/c1-17(2)13-18(30)15-29(8,33)19-9-11-27(6)20(19)14-21(31)24-26(5)16-23(32)25(3,4)22(26)10-12-28(24,27)7/h13,19-22,24,31,33H,9-12,14-16H2,1-8H3 |
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InChI Key | DSORWRVACUTNPS-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
- B'-hydroxy-alpha,beta-unsaturated-ketone
- Beta-hydroxy ketone
- Acryloyl-group
- Cyclic alcohol
- Alpha,beta-unsaturated ketone
- Enone
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- Organooxygen compound
- 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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