Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:49:10 UTC |
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Updated at | 2022-09-09 21:49:10 UTC |
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NP-MRD ID | NP0290924 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e,4e,7r,8r,9s,10r)-7-hydroxy-8,10-dimethyl-9-{[(2e)-3-phenylprop-2-enoyl]oxy}dodeca-2,4-dienimidic acid |
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Description | [(1S,2R,3R,5E,7E)-9-amino-3-hydroxy-2-methyl-1-[(1R)-1-methylpropyl]-9-oxo-nona-5,7-dienyl] (E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. (2e,4e,7r,8r,9s,10r)-7-hydroxy-8,10-dimethyl-9-{[(2e)-3-phenylprop-2-enoyl]oxy}dodeca-2,4-dienimidic acid is found in Brevibacillus laterosporus. Based on a literature review very few articles have been published on [(1S,2R,3R,5E,7E)-9-amino-3-hydroxy-2-methyl-1-[(1R)-1-methylpropyl]-9-oxo-nona-5,7-dienyl] (E)-3-phenylprop-2-enoate. |
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Structure | CC[C@@H](C)[C@H](OC(=O)\C=C\C1=CC=CC=C1)[C@H](C)[C@H](O)C\C=C\C=C\C(O)=N InChI=1S/C23H31NO4/c1-4-17(2)23(18(3)20(25)13-9-6-10-14-21(24)26)28-22(27)16-15-19-11-7-5-8-12-19/h5-12,14-18,20,23,25H,4,13H2,1-3H3,(H2,24,26)/b9-6+,14-10+,16-15+/t17-,18-,20-,23+/m1/s1 |
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Synonyms | Value | Source |
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[(1S,2R,3R,5E,7E)-9-Amino-3-hydroxy-2-methyl-1-[(1R)-1-methylpropyl]-9-oxo-nona-5,7-dienyl] (e)-3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C23H31NO4 |
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Average Mass | 385.5040 Da |
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Monoisotopic Mass | 385.22531 Da |
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IUPAC Name | (2E,4E,7R,8R,9S,10R)-7-hydroxy-8,10-dimethyl-9-{[(2E)-3-phenylprop-2-enoyl]oxy}dodeca-2,4-dienimidic acid |
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Traditional Name | (2E,4E,7R,8R,9S,10R)-7-hydroxy-8,10-dimethyl-9-{[(2E)-3-phenylprop-2-enoyl]oxy}dodeca-2,4-dienimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)[C@H](OC(=O)\C=C\C1=CC=CC=C1)[C@H](C)[C@H](O)C\C=C\C=C\C(O)=N |
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InChI Identifier | InChI=1S/C23H31NO4/c1-4-17(2)23(18(3)20(25)13-9-6-10-14-21(24)26)28-22(27)16-15-19-11-7-5-8-12-19/h5-12,14-18,20,23,25H,4,13H2,1-3H3,(H2,24,26)/b9-6+,14-10+,16-15+/t17-,18-,20-,23+/m1/s1 |
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InChI Key | QAHZDGAHECEVRM-XXVMQOJQSA-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 acid esters. These are compound containing an ester derivative of cinnamic 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 | Cinnamic acid esters |
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Alternative Parents | |
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Substituents | - Cinnamic acid ester
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxamide group
- Carboxylic acid ester
- Primary carboxylic acid amide
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- 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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