Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 19:39:56 UTC |
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Updated at | 2022-09-11 19:39:56 UTC |
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NP-MRD ID | NP0318900 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,5s,7r)-7-[(1e)-2,6-dimethylhepta-1,5-dien-1-yl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetic acid |
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Description | (+)-Miliusane XX belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on (+)-miliusane XX. |
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Structure | CC(C)=CCC\C(C)=C\[C@H]1O[C@H]2C[C@]1(CC(O)=O)C(=O)C=C2 InChI=1S/C18H24O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(20)21)10-14(22-16)7-8-15(18)19/h5,7-9,14,16H,4,6,10-11H2,1-3H3,(H,20,21)/b13-9+/t14-,16-,18+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H24O4 |
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Average Mass | 304.3860 Da |
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Monoisotopic Mass | 304.16746 Da |
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IUPAC Name | 2-[(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetic acid |
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Traditional Name | [(1R,5S,7R)-7-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-2-oxo-6-oxabicyclo[3.2.1]oct-3-en-1-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC\C(C)=C\[C@H]1O[C@H]2C[C@]1(CC(O)=O)C(=O)C=C2 |
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InChI Identifier | InChI=1S/C18H24O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(20)21)10-14(22-16)7-8-15(18)19/h5,7-9,14,16H,4,6,10-11H2,1-3H3,(H,20,21)/b13-9+/t14-,16-,18+/m1/s1 |
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InChI Key | WAUSUAIPUGCTAF-FWDDYHNSSA-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Oxolane
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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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