Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 05:09:33 UTC |
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Updated at | 2022-09-10 05:09:33 UTC |
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NP-MRD ID | NP0295893 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,4s,8r,9s,12r)-1-methyl-2-[(2r)-6-methylhept-5-en-2-yl]-6-oxo-5-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl acetate |
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Description | 4-Acetylaplykurodin B belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1r,2r,4s,8r,9s,12r)-1-methyl-2-[(2r)-6-methylhept-5-en-2-yl]-6-oxo-5-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl acetate is found in Aplysia fasciata. (1r,2r,4s,8r,9s,12r)-1-methyl-2-[(2r)-6-methylhept-5-en-2-yl]-6-oxo-5-oxatricyclo[6.3.1.0⁴,¹²]dodecan-9-yl acetate was first documented in 1992 (PMID: 1402961). Based on a literature review very few articles have been published on 4-Acetylaplykurodin B. |
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Structure | C[C@H](CCC=C(C)C)[C@H]1C[C@@H]2OC(=O)C[C@@H]3[C@@H]2[C@]1(C)CC[C@@H]3OC(C)=O InChI=1S/C22H34O4/c1-13(2)7-6-8-14(3)17-12-19-21-16(11-20(24)26-19)18(25-15(4)23)9-10-22(17,21)5/h7,14,16-19,21H,6,8-12H2,1-5H3/t14-,16+,17-,18+,19+,21+,22-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H34O4 |
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Average Mass | 362.5100 Da |
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Monoisotopic Mass | 362.24571 Da |
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IUPAC Name | (1R,2R,4S,8R,9S,12R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-6-oxo-5-oxatricyclo[6.3.1.0^{4,12}]dodecan-9-yl acetate |
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Traditional Name | (1R,2R,4S,8R,9S,12R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-6-oxo-5-oxatricyclo[6.3.1.0^{4,12}]dodecan-9-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CCC=C(C)C)[C@H]1C[C@@H]2OC(=O)C[C@@H]3[C@@H]2[C@]1(C)CC[C@@H]3OC(C)=O |
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InChI Identifier | InChI=1S/C22H34O4/c1-13(2)7-6-8-14(3)17-12-19-21-16(11-20(24)26-19)18(25-15(4)23)9-10-22(17,21)5/h7,14,16-19,21H,6,8-12H2,1-5H3/t14-,16+,17-,18+,19+,21+,22-/m1/s1 |
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InChI Key | RIEMONVULWSQQO-QTKMSAHMSA-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Sesquiterpenoid
- Delta valerolactone
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Oxane
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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