Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 02:29:17 UTC |
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Updated at | 2022-09-12 02:29:17 UTC |
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NP-MRD ID | NP0323208 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,4,5-trihydroxy-6-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}methyl 3-phenylprop-2-enoate |
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Description | {3,4,5-Trihydroxy-6-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}methyl 3-phenylprop-2-enoate belongs to the class of organic compounds known as o-cinnamoyl glycosides. These are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. {3,4,5-trihydroxy-6-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}methyl 3-phenylprop-2-enoate is found in Corymbia maculata. {3,4,5-Trihydroxy-6-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}methyl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C(COC(=O)C=CC2=CC=CC=C2)OC(OC(=O)C=CC2=CC=CC=C2)C(O)C1O InChI=1S/C24H24O8/c25-19(13-11-16-7-3-1-4-8-16)30-15-18-21(27)22(28)23(29)24(31-18)32-20(26)14-12-17-9-5-2-6-10-17/h1-14,18,21-24,27-29H,15H2 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}methyl 3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C24H24O8 |
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Average Mass | 440.4480 Da |
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Monoisotopic Mass | 440.14712 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}methyl 3-phenylprop-2-enoate |
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Traditional Name | {3,4,5-trihydroxy-6-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}methyl 3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | OC1C(COC(=O)C=CC2=CC=CC=C2)OC(OC(=O)C=CC2=CC=CC=C2)C(O)C1O |
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InChI Identifier | InChI=1S/C24H24O8/c25-19(13-11-16-7-3-1-4-8-16)30-15-18-21(27)22(28)23(29)24(31-18)32-20(26)14-12-17-9-5-2-6-10-17/h1-14,18,21-24,27-29H,15H2 |
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InChI Key | SGNCWGPDJRRZCQ-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 o-cinnamoyl glycosides. These are o-glycoside derivatives of cinnamic acid. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Cinnamic acid esters |
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Direct Parent | O-cinnamoyl glycosides |
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Alternative Parents | |
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Substituents | - O-cinnamoyl glycoside
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Monosaccharide
- Fatty acyl
- Oxane
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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