Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 07:42:44 UTC |
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Updated at | 2022-09-10 07:42:45 UTC |
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NP-MRD ID | NP0297409 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,4,4,10-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-(2-methylbutanoyl)-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0²,⁷]trideca-2(7),5-diene-8,13-dione |
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Description | 1,4,4,10-Tetramethyl-11-(3-methylbut-2-en-1-yl)-9-(2-methylbutanoyl)-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0²,⁷]Trideca-2(7),5-diene-8,13-dione belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. 1,4,4,10-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-(2-methylbutanoyl)-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0²,⁷]trideca-2(7),5-diene-8,13-dione is found in Hypericum papuanum. 1,4,4,10-Tetramethyl-11-(3-methylbut-2-en-1-yl)-9-(2-methylbutanoyl)-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0²,⁷]Trideca-2(7),5-diene-8,13-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C)C(=O)C12C(=O)C3=C(OC(C)(C)C=C3)C(C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O InChI=1S/C32H46O4/c1-11-22(6)25(33)32-26(34)24-16-18-29(7,8)36-27(24)30(9,28(32)35)19-23(15-14-21(4)5)31(32,10)17-12-13-20(2)3/h13-14,16,18,22-23H,11-12,15,17,19H2,1-10H3 |
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Synonyms | Not Available |
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Chemical Formula | C32H46O4 |
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Average Mass | 494.7160 Da |
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Monoisotopic Mass | 494.33961 Da |
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IUPAC Name | 1,4,4,10-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-(2-methylbutanoyl)-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0²,⁷]trideca-2(7),5-diene-8,13-dione |
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Traditional Name | 1,4,4,10-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-(2-methylbutanoyl)-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0²,⁷]trideca-2(7),5-diene-8,13-dione |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=O)C12C(=O)C3=C(OC(C)(C)C=C3)C(C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O |
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InChI Identifier | InChI=1S/C32H46O4/c1-11-22(6)25(33)32-26(34)24-16-18-29(7,8)36-27(24)30(9,28(32)35)19-23(15-14-21(4)5)31(32,10)17-12-13-20(2)3/h13-14,16,18,22-23H,11-12,15,17,19H2,1-10H3 |
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InChI Key | RGSVQMYTCISWQL-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 monoterpenoids. Monoterpenoids are compounds containing a chain of two 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 | Monoterpenoids |
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Direct Parent | Monoterpenoids |
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Alternative Parents | |
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Substituents | - Monoterpenoid
- Cyclohexenone
- Pyran
- Vinylogous ester
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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