Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 13:45:24 UTC |
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Updated at | 2022-09-02 13:45:24 UTC |
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NP-MRD ID | NP0156533 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-yl}methyl 3-methylbutanoate |
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Description | {6-Hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl}methyl 3-methylbutanoate 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. {6-hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-yl}methyl 3-methylbutanoate is found in Valeriana microphylla. {6-Hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl}methyl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C(C)C(O)CC12 InChI=1S/C20H32O6/c1-11(2)6-17(22)24-9-14-10-25-20(26-18(23)7-12(3)4)19-13(5)16(21)8-15(14)19/h10-13,15-16,19-21H,6-9H2,1-5H3 |
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Synonyms | Value | Source |
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{6-hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-yl}methyl 3-methylbutanoic acid | Generator |
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Chemical Formula | C20H32O6 |
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Average Mass | 368.4700 Da |
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Monoisotopic Mass | 368.21989 Da |
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IUPAC Name | {6-hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl}methyl 3-methylbutanoate |
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Traditional Name | {6-hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl}methyl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C(C)C(O)CC12 |
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InChI Identifier | InChI=1S/C20H32O6/c1-11(2)6-17(22)24-9-14-10-25-20(26-18(23)7-12(3)4)19-13(5)16(21)8-15(14)19/h10-13,15-16,19-21H,6-9H2,1-5H3 |
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InChI Key | XNBHVNRFMHXLMZ-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 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
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- 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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