Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:56:59 UTC |
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Updated at | 2022-09-10 01:57:00 UTC |
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NP-MRD ID | NP0293755 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3r)-2-[(3r)-3,8-dimethyl-4-methylidenenon-7-en-1-yl]-2-methyl-3-[(3e,7r,11s)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dien-1-yl]oxirane |
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Description | (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-en-1-yl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dien-1-yl]oxirane belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-en-1-yl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dien-1-yl]oxirane. |
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Structure | C[C@@H](CCC(=C)[C@H](C)CC\C(C)=C\CC[C@H]1O[C@]1(C)CC[C@@H](C)C(=C)CCC=C(C)C)C(C)=C InChI=1S/C33H56O/c1-24(2)14-12-16-28(7)31(10)22-23-33(11)32(34-33)17-13-15-26(5)18-19-29(8)30(9)21-20-27(6)25(3)4/h14-15,27,29,31-32H,3,7,9,12-13,16-23H2,1-2,4-6,8,10-11H3/b26-15+/t27-,29+,31+,32+,33+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H56O |
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Average Mass | 468.8100 Da |
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Monoisotopic Mass | 468.43312 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](CCC(=C)[C@H](C)CC\C(C)=C\CC[C@H]1O[C@]1(C)CC[C@@H](C)C(=C)CCC=C(C)C)C(C)=C |
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InChI Identifier | InChI=1S/C33H56O/c1-24(2)14-12-16-28(7)31(10)22-23-33(11)32(34-33)17-13-15-26(5)18-19-29(8)30(9)21-20-27(6)25(3)4/h14-15,27,29,31-32H,3,7,9,12-13,16-23H2,1-2,4-6,8,10-11H3/b26-15+/t27-,29+,31+,32+,33+/m0/s1 |
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InChI Key | JSPACWYLVPDIEH-HMSITGBPSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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