Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 01:01:47 UTC |
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Updated at | 2022-09-12 01:01:47 UTC |
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NP-MRD ID | NP0322322 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-{3-[(2e,4r)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid |
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Description | 3-[(2E,4R)-3,7-Dimethyl-4-hydroxy-2,6-octadien-1-yl]-4-methoxy-trans-cinnamic acid belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. (2e)-3-{3-[(2e,4r)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid is found in Lorandersonia pulchella. Based on a literature review very few articles have been published on 3-[(2E,4R)-3,7-Dimethyl-4-hydroxy-2,6-octadien-1-yl]-4-methoxy-trans-cinnamic acid. |
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Structure | COC1=CC=C(\C=C\C(O)=O)C=C1C\C=C(/C)[C@H](O)CC=C(C)C InChI=1S/C20H26O4/c1-14(2)5-10-18(21)15(3)6-9-17-13-16(8-12-20(22)23)7-11-19(17)24-4/h5-8,11-13,18,21H,9-10H2,1-4H3,(H,22,23)/b12-8+,15-6+/t18-/m1/s1 |
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Synonyms | Value | Source |
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3-[(2E,4R)-3,7-Dimethyl-4-hydroxy-2,6-octadien-1-yl]-4-methoxy-trans-cinnamate | Generator |
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Chemical Formula | C20H26O4 |
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Average Mass | 330.4240 Da |
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Monoisotopic Mass | 330.18311 Da |
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IUPAC Name | (2E)-3-{3-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid |
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Traditional Name | (2E)-3-{3-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxyphenyl}prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(\C=C\C(O)=O)C=C1C\C=C(/C)[C@H](O)CC=C(C)C |
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InChI Identifier | InChI=1S/C20H26O4/c1-14(2)5-10-18(21)15(3)6-9-17-13-16(8-12-20(22)23)7-11-19(17)24-4/h5-8,11-13,18,21H,9-10H2,1-4H3,(H,22,23)/b12-8+,15-6+/t18-/m1/s1 |
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InChI Key | YQBWMLNIUYVJNW-IACYGXRMSA-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 cinnamic acids. These are organic aromatic compounds 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 acids |
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Direct Parent | Cinnamic acids |
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Alternative Parents | |
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Substituents | - Cinnamic acid
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Monoterpenoid
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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