Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 03:47:11 UTC |
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Updated at | 2022-09-12 03:47:11 UTC |
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NP-MRD ID | NP0323994 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {15-[(4e)-hex-4-enoyl]-12-[(6e)-oct-6-en-1-yl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.0¹,¹⁰.0²,¹³.0³,⁷]octadeca-3(7),10-dien-9-yl}acetic acid |
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Description | 2-{15-[(4E)-hex-4-enoyl]-12-[(6E)-oct-6-en-1-yl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.0¹,¹⁰.0²,¹³.0³,⁷]Octadeca-3(7),10-dien-9-yl}acetic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. {15-[(4e)-hex-4-enoyl]-12-[(6e)-oct-6-en-1-yl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.0¹,¹⁰.0²,¹³.0³,⁷]octadeca-3(7),10-dien-9-yl}acetic acid is found in Talaromyces ruber. Based on a literature review very few articles have been published on 2-{15-[(4E)-hex-4-enoyl]-12-[(6E)-oct-6-en-1-yl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.0¹,¹⁰.0²,¹³.0³,⁷]Octadeca-3(7),10-dien-9-yl}acetic acid. |
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Structure | C\C=C\CCCCCC1C=C2C3(CC(O)=O)CC4=C(C5C1CC(OC25OC3=O)C(=O)CC\C=C\C)C(=O)OC4=O InChI=1S/C31H36O9/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(33)34)16-20-25(28(36)38-27(20)35)26-19(18)15-22(21(32)13-10-6-4-2)39-31(23,26)40-29(30)37/h3-6,14,18-19,22,26H,7-13,15-17H2,1-2H3,(H,33,34)/b5-3+,6-4+ |
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Synonyms | Value | Source |
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2-{15-[(4E)-hex-4-enoyl]-12-[(6E)-oct-6-en-1-yl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.0,.0,.0,]octadeca-3(7),10-dien-9-yl}acetate | Generator |
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Chemical Formula | C31H36O9 |
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Average Mass | 552.6200 Da |
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Monoisotopic Mass | 552.23593 Da |
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IUPAC Name | 2-{15-[(4E)-hex-4-enoyl]-12-[(6E)-oct-6-en-1-yl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.0^{1,10}.0^{2,13}.0^{3,7}]octadeca-3(7),10-dien-9-yl}acetic acid |
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Traditional Name | {15-[(4E)-hex-4-enoyl]-12-[(6E)-oct-6-en-1-yl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.0^{1,10}.0^{2,13}.0^{3,7}]octadeca-3(7),10-dien-9-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\CCCCCC1C=C2C3(CC(O)=O)CC4=C(C5C1CC(OC25OC3=O)C(=O)CC\C=C\C)C(=O)OC4=O |
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InChI Identifier | InChI=1S/C31H36O9/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(33)34)16-20-25(28(36)38-27(20)35)26-19(18)15-22(21(32)13-10-6-4-2)39-31(23,26)40-29(30)37/h3-6,14,18-19,22,26H,7-13,15-17H2,1-2H3,(H,33,34)/b5-3+,6-4+ |
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InChI Key | PZLSMKXFWOLXHD-GGWOSOGESA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Ketal
- 2-furanone
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Carboxylic acid anhydride
- Dihydrofuran
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Lactone
- Oxacycle
- Carboxylic acid
- Acetal
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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