Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 22:00:59 UTC |
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Updated at | 2022-09-09 22:00:59 UTC |
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NP-MRD ID | NP0291061 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(5-benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-[(4,6-dimethylocta-2,4-dienoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
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Description | 1-(5-Benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-[(4,6-dimethylocta-2,4-dienoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 1-(5-benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-[(4,6-dimethylocta-2,4-dienoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid. |
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Structure | CCC(C)C=C(C)C=CC(=O)OC1C(O)C2(CCC(=C)C(O)C(CO)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O InChI=1S/C33H42O14/c1-5-18(2)15-19(3)11-12-23(35)45-26-25(37)31(14-13-20(4)24(36)22(17-34)16-21-9-7-6-8-10-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h6-12,15,18,22,24-27,34,36-37,44H,4-5,13-14,16-17H2,1-3H3,(H,38,39)(H,40,41)(H,42,43) |
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Synonyms | Value | Source |
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1-(5-Benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-[(4,6-dimethylocta-2,4-dienoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate | Generator |
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Chemical Formula | C33H42O14 |
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Average Mass | 662.6850 Da |
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Monoisotopic Mass | 662.25746 Da |
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IUPAC Name | 1-(5-benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-[(4,6-dimethylocta-2,4-dienoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
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Traditional Name | 1-(5-benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-[(4,6-dimethylocta-2,4-dienoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C=C(C)C=CC(=O)OC1C(O)C2(CCC(=C)C(O)C(CO)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C33H42O14/c1-5-18(2)15-19(3)11-12-23(35)45-26-25(37)31(14-13-20(4)24(36)22(17-34)16-21-9-7-6-8-10-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h6-12,15,18,22,24-27,34,36-37,44H,4-5,13-14,16-17H2,1-3H3,(H,38,39)(H,40,41)(H,42,43) |
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InChI Key | OQXCQYWTQWKHCY-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 | Not Available |
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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
- Fatty alcohol
- Ketal
- Oxepane
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Monosaccharide
- Hydroxy acid
- Monocyclic benzene moiety
- Alpha-hydroxy acid
- Meta-dioxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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