Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:08:16 UTC |
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Updated at | 2022-09-12 16:08:16 UTC |
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NP-MRD ID | NP0330616 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,4as,6s,7r,7as)-6,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-4-{[(3-methylbutanoyl)oxy]methyl}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate |
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Description | [(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-4-{[(3-methylbutanoyl)oxy]methyl}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-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. [(1s,4as,6s,7r,7as)-6,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-4-{[(3-methylbutanoyl)oxy]methyl}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate is found in Patrinia rupestris. Based on a literature review very few articles have been published on [(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-4-{[(3-methylbutanoyl)oxy]methyl}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate. |
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Structure | CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](O)[C@]2(O)COC(=O)CC(C)C InChI=1S/C25H40O9/c1-14(2)7-20(27)31-11-17-12-32-24(34-22(29)9-16(5)6)23-18(17)10-19(26)25(23,30)13-33-21(28)8-15(3)4/h12,14-16,18-19,23-24,26,30H,7-11,13H2,1-6H3/t18-,19+,23-,24+,25-/m1/s1 |
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Synonyms | Value | Source |
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[(1S,4AS,6S,7R,7as)-6,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-4-{[(3-methylbutanoyl)oxy]methyl}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoic acid | Generator |
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Chemical Formula | C25H40O9 |
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Average Mass | 484.5860 Da |
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Monoisotopic Mass | 484.26723 Da |
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IUPAC Name | [(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-4-{[(3-methylbutanoyl)oxy]methyl}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate |
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Traditional Name | [(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-4-{[(3-methylbutanoyl)oxy]methyl}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](O)[C@]2(O)COC(=O)CC(C)C |
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InChI Identifier | InChI=1S/C25H40O9/c1-14(2)7-20(27)31-11-17-12-32-24(34-22(29)9-16(5)6)23-18(17)10-19(26)25(23,30)13-33-21(28)8-15(3)4/h12,14-16,18-19,23-24,26,30H,7-11,13H2,1-6H3/t18-,19+,23-,24+,25-/m1/s1 |
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InChI Key | SNWJEAGXJFVRPD-CZIWMOKQSA-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
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Tertiary alcohol
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- 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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