Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 08:15:46 UTC |
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Updated at | 2022-09-10 08:15:46 UTC |
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NP-MRD ID | NP0297690 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,4r,5s)-6-formyl-4-isopropyl-1,7-dimethylbicyclo[3.2.1]oct-6-en-8-yl]methyl 2-hydroxypropanoate |
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Description | Bipolenin H belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. [(1r,4r,5s)-6-formyl-4-isopropyl-1,7-dimethylbicyclo[3.2.1]oct-6-en-8-yl]methyl 2-hydroxypropanoate is found in Bipolaris eleusines. Based on a literature review very few articles have been published on Bipolenin H. |
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Structure | CC(C)[C@H]1CC[C@]2(C)C(COC(=O)C(C)O)[C@H]1C(C=O)=C2C InChI=1S/C18H28O4/c1-10(2)13-6-7-18(5)11(3)14(8-19)16(13)15(18)9-22-17(21)12(4)20/h8,10,12-13,15-16,20H,6-7,9H2,1-5H3/t12?,13-,15?,16-,18+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H28O4 |
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Average Mass | 308.4180 Da |
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Monoisotopic Mass | 308.19876 Da |
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IUPAC Name | [(1R,4R,5S)-6-formyl-1,7-dimethyl-4-(propan-2-yl)bicyclo[3.2.1]oct-6-en-8-yl]methyl 2-hydroxypropanoate |
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Traditional Name | [(1R,4R,5S)-6-formyl-4-isopropyl-1,7-dimethylbicyclo[3.2.1]oct-6-en-8-yl]methyl 2-hydroxypropanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@H]1CC[C@]2(C)C(COC(=O)C(C)O)[C@H]1C(C=O)=C2C |
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InChI Identifier | InChI=1S/C18H28O4/c1-10(2)13-6-7-18(5)11(3)14(8-19)16(13)15(18)9-22-17(21)12(4)20/h8,10,12-13,15-16,20H,6-7,9H2,1-5H3/t12?,13-,15?,16-,18+/m1/s1 |
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InChI Key | VLOSVUYTOCZPTP-IMAOSDNASA-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
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- 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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