Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:33:31 UTC |
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Updated at | 2022-09-09 22:33:31 UTC |
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NP-MRD ID | NP0291454 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid |
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Description | 9-(4-Aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid is found in Streptomyces griseus. 9-(4-Aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid is a moderately basic compound (based on its pKa). |
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Structure | CC(CC(C)C(O)CC(=O)C1=CC=C(N)C=C1)C=C(C)C(O)=O InChI=1S/C18H25NO4/c1-11(9-13(3)18(22)23)8-12(2)16(20)10-17(21)14-4-6-15(19)7-5-14/h4-7,9,11-12,16,20H,8,10,19H2,1-3H3,(H,22,23) |
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Synonyms | Value | Source |
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9-(4-Aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoate | Generator |
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Chemical Formula | C18H25NO4 |
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Average Mass | 319.4010 Da |
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Monoisotopic Mass | 319.17836 Da |
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IUPAC Name | 9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid |
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Traditional Name | 9-(4-aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxonon-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CC(C)C(O)CC(=O)C1=CC=C(N)C=C1)C=C(C)C(O)=O |
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InChI Identifier | InChI=1S/C18H25NO4/c1-11(9-13(3)18(22)23)8-12(2)16(20)10-17(21)14-4-6-15(19)7-5-14/h4-7,9,11-12,16,20H,8,10,19H2,1-3H3,(H,22,23) |
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InChI Key | ZFJQEOCQSGFKLB-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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Butyrophenone
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Monoterpenoid
- Medium-chain hydroxy acid
- Benzoyl
- Aniline or substituted anilines
- Medium-chain fatty acid
- Aryl alkyl ketone
- Methyl-branched fatty acid
- Amino fatty acid
- Hydroxy fatty acid
- Branched fatty acid
- Unsaturated fatty acid
- Fatty acyl
- Fatty acid
- Benzenoid
- Monocyclic benzene moiety
- Beta-hydroxy ketone
- Amino acid or derivatives
- Secondary alcohol
- Amino acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Primary amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Organic oxide
- 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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