Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 12:50:23 UTC |
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Updated at | 2022-09-10 12:50:24 UTC |
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NP-MRD ID | NP0300442 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4-[(acetyloxy)methyl]-7-hydroxy-1,6-bis[(3-methylbutanoyl)oxy]-1h,6h,7ah-cyclopenta[c]pyran-7-yl}methyl 3-methylbutanoate |
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Description | {4-[(Acetyloxy)methyl]-7-hydroxy-1,6-bis[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-7-yl}methyl 3-methylbutanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. {4-[(acetyloxy)methyl]-7-hydroxy-1,6-bis[(3-methylbutanoyl)oxy]-1h,6h,7ah-cyclopenta[c]pyran-7-yl}methyl 3-methylbutanoate is found in Valeriana alliariifolia and Valeriana fauriei. {4-[(Acetyloxy)methyl]-7-hydroxy-1,6-bis[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-7-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(O)C(OC(=O)CC(C)C)C=C2C1C(OC(=O)CC(C)C)OC=C2COC(C)=O InChI=1S/C27H40O10/c1-15(2)8-22(29)35-14-27(32)21(36-23(30)9-16(3)4)11-20-19(12-33-18(7)28)13-34-26(25(20)27)37-24(31)10-17(5)6/h11,13,15-17,21,25-26,32H,8-10,12,14H2,1-7H3 |
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Synonyms | Value | Source |
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{4-[(acetyloxy)methyl]-7-hydroxy-1,6-bis[(3-methylbutanoyl)oxy]-1H,6H,7H,7ah-cyclopenta[c]pyran-7-yl}methyl 3-methylbutanoic acid | Generator |
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Chemical Formula | C27H40O10 |
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Average Mass | 524.6070 Da |
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Monoisotopic Mass | 524.26215 Da |
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IUPAC Name | {4-[(acetyloxy)methyl]-7-hydroxy-1,6-bis[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-7-yl}methyl 3-methylbutanoate |
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Traditional Name | {4-[(acetyloxy)methyl]-7-hydroxy-1,6-bis[(3-methylbutanoyl)oxy]-1H,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(O)C(OC(=O)CC(C)C)C=C2C1C(OC(=O)CC(C)C)OC=C2COC(C)=O |
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InChI Identifier | InChI=1S/C27H40O10/c1-15(2)8-22(29)35-14-27(32)21(36-23(30)9-16(3)4)11-20-19(12-33-18(7)28)13-34-26(25(20)27)37-24(31)10-17(5)6/h11,13,15-17,21,25-26,32H,8-10,12,14H2,1-7H3 |
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InChI Key | NDHTVWHEZTVRJI-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Iridoid-skeleton
- Bicyclic monoterpenoid
- Monoterpenoid
- Fatty acid ester
- Fatty acyl
- Tertiary alcohol
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- 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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