Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:26:12 UTC |
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Updated at | 2022-09-07 20:26:12 UTC |
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NP-MRD ID | NP0255810 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-(furan-3-yl)-1-hydroxy-4a-methyl-10-methylidene-1h,3h,4h,5h,11h,12h,12ah-cyclodeca[c]pyran-9-carboxylic acid |
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Description | 3-(Furan-3-yl)-1-hydroxy-4a-methyl-10-methylidene-1H,3H,4H,4aH,5H,10H,11H,12H,12aH-cyclodeca[c]pyran-9-carboxylic acid belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 3-(Furan-3-yl)-1-hydroxy-4a-methyl-10-methylidene-1H,3H,4H,4aH,5H,10H,11H,12H,12aH-cyclodeca[c]pyran-9-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC12CC(OC(O)C1CCC(=C)\C(=C/C=CC2)C(O)=O)C1=COC=C1 InChI=1S/C20H24O5/c1-13-6-7-16-19(23)25-17(14-8-10-24-12-14)11-20(16,2)9-4-3-5-15(13)18(21)22/h3-5,8,10,12,16-17,19,23H,1,6-7,9,11H2,2H3,(H,21,22)/b4-3?,15-5+ |
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Synonyms | Value | Source |
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3-(Furan-3-yl)-1-hydroxy-4a-methyl-10-methylidene-1H,3H,4H,4ah,5H,10H,11H,12H,12ah-cyclodeca[c]pyran-9-carboxylate | Generator |
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Chemical Formula | C20H24O5 |
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Average Mass | 344.4070 Da |
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Monoisotopic Mass | 344.16237 Da |
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IUPAC Name | 3-(furan-3-yl)-1-hydroxy-4a-methyl-10-methylidene-1H,3H,4H,4aH,5H,10H,11H,12H,12aH-cyclodeca[c]pyran-9-carboxylic acid |
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Traditional Name | 3-(furan-3-yl)-1-hydroxy-4a-methyl-10-methylidene-1H,3H,4H,5H,11H,12H,12aH-cyclodeca[c]pyran-9-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC12CC(OC(O)C1CCC(=C)\C(=C/C=CC2)C(O)=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C20H24O5/c1-13-6-7-16-19(23)25-17(14-8-10-24-12-14)11-20(16,2)9-4-3-5-15(13)18(21)22/h3-5,8,10,12,16-17,19,23H,1,6-7,9,11H2,2H3,(H,21,22)/b4-3?,15-5+ |
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InChI Key | ASNLGWCTMKNHQL-YGXOPNHPSA-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Oxane
- Heteroaromatic compound
- Furan
- Hemiacetal
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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