| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 00:00:19 UTC |
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| Updated at | 2022-09-02 00:00:20 UTC |
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| NP-MRD ID | NP0144917 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl 4-methyl-6-(1,4,6-trihydroxy-3h-isoindol-5-yl)hex-4-enoate |
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| Description | Methyl 4-methyl-6-(3,5,7-trihydroxy-1H-isoindol-6-yl)hex-4-enoate belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. methyl 4-methyl-6-(1,4,6-trihydroxy-3h-isoindol-5-yl)hex-4-enoate is found in Hericium erinaceus. Based on a literature review very few articles have been published on methyl 4-methyl-6-(3,5,7-trihydroxy-1H-isoindol-6-yl)hex-4-enoate. |
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| Structure | COC(=O)CCC(C)=CCC1=C(O)C=C2C(O)=NCC2=C1O InChI=1S/C16H19NO5/c1-9(4-6-14(19)22-2)3-5-10-13(18)7-11-12(15(10)20)8-17-16(11)21/h3,7,18,20H,4-6,8H2,1-2H3,(H,17,21) |
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| Synonyms | | Value | Source |
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| Methyl 4-methyl-6-(3,5,7-trihydroxy-1H-isoindol-6-yl)hex-4-enoic acid | Generator |
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| Chemical Formula | C16H19NO5 |
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| Average Mass | 305.3300 Da |
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| Monoisotopic Mass | 305.12632 Da |
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| IUPAC Name | methyl 4-methyl-6-(3,5,7-trihydroxy-1H-isoindol-6-yl)hex-4-enoate |
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| Traditional Name | methyl 4-methyl-6-(1,4,6-trihydroxy-3H-isoindol-5-yl)hex-4-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)CCC(C)=CCC1=C(O)C=C2C(O)=NCC2=C1O |
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| InChI Identifier | InChI=1S/C16H19NO5/c1-9(4-6-14(19)22-2)3-5-10-13(18)7-11-12(15(10)20)8-17-16(11)21/h3,7,18,20H,4-6,8H2,1-2H3,(H,17,21) |
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| InChI Key | GVBFMJNDFYWETC-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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isoindoles and derivatives |
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| Sub Class | Isoindolines |
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| Direct Parent | Isoindolones |
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| Alternative Parents | |
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| Substituents | - Isoindolone
- Isoindole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid methyl ester
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Methyl ester
- Secondary carboxylic acid amide
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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