Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 02:53:25 UTC |
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Updated at | 2022-04-28 02:53:25 UTC |
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NP-MRD ID | NP0057462 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Eccremocarpol B |
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Description | (1R,3S,4aR,5S,6S,7R,7aS)-7-(hydroxymethyl)-1,3-dimethoxy-octahydrocyclopenta[c]pyran-5,6,7-triol belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Eccremocarpol B is found in Eccremocarpus scaber. Based on a literature review very few articles have been published on (1R,3S,4aR,5S,6S,7R,7aS)-7-(hydroxymethyl)-1,3-dimethoxy-octahydrocyclopenta[c]pyran-5,6,7-triol. |
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Structure | CO[C@@H]1C[C@H]2[C@H](O)[C@H](O)[C@](O)(CO)[C@H]2[C@H](OC)O1 InChI=1S/C11H20O7/c1-16-6-3-5-7(10(17-2)18-6)11(15,4-12)9(14)8(5)13/h5-10,12-15H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10-,11+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C11H20O7 |
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Average Mass | 264.2740 Da |
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Monoisotopic Mass | 264.12090 Da |
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IUPAC Name | (1R,3S,4aR,5S,6S,7R,7aS)-7-(hydroxymethyl)-1,3-dimethoxy-octahydrocyclopenta[c]pyran-5,6,7-triol |
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Traditional Name | (1R,3S,4aR,5S,6S,7R,7aS)-7-(hydroxymethyl)-1,3-dimethoxy-hexahydro-1H-cyclopenta[c]pyran-5,6,7-triol |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1C[C@H]2[C@H](O)[C@H](O)[C@](O)(CO)[C@H]2[C@H](OC)O1 |
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InChI Identifier | InChI=1S/C11H20O7/c1-16-6-3-5-7(10(17-2)18-6)11(15,4-12)9(14)8(5)13/h5-10,12-15H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10-,11+/m1/s1 |
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InChI Key | OZSDFEKEIRKWSX-WNWDDGRKSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
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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 | Iridoids and derivatives |
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Alternative Parents | |
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Substituents | - Iridoid-skeleton
- Bicyclic monoterpenoid
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Primary alcohol
- 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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