Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 23:28:56 UTC |
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Updated at | 2022-09-10 23:28:56 UTC |
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NP-MRD ID | NP0306782 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-hexahydrocyclopenta[c]pyran-3-one |
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Description | 6,7-Dihydroxy-7-(hydroxymethyl)-5-methoxy-octahydrocyclopenta[c]pyran-3-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-hexahydrocyclopenta[c]pyran-3-one is found in Buddleja asiatica. 6,7-Dihydroxy-7-(hydroxymethyl)-5-methoxy-octahydrocyclopenta[c]pyran-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1C(O)C(O)(CO)C2COC(=O)CC12 InChI=1S/C10H16O6/c1-15-8-5-2-7(12)16-3-6(5)10(14,4-11)9(8)13/h5-6,8-9,11,13-14H,2-4H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H16O6 |
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Average Mass | 232.2320 Da |
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Monoisotopic Mass | 232.09469 Da |
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IUPAC Name | 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-octahydrocyclopenta[c]pyran-3-one |
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Traditional Name | 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-hexahydrocyclopenta[c]pyran-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1C(O)C(O)(CO)C2COC(=O)CC12 |
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InChI Identifier | InChI=1S/C10H16O6/c1-15-8-5-2-7(12)16-3-6(5)10(14,4-11)9(8)13/h5-6,8-9,11,13-14H,2-4H2,1H3 |
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InChI Key | CMJIOWDIGPEACH-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 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
- Iridoid-skeleton
- Bicyclic monoterpenoid
- Monoterpenoid
- Delta valerolactone
- Delta_valerolactone
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Primary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- 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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