Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 08:38:19 UTC |
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Updated at | 2022-09-05 08:38:19 UTC |
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NP-MRD ID | NP0210700 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-{1,2-dihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.0¹²,¹⁶]hexadeca-9,13-dien-10-yl}hepta-2,4,6-trienoic acid |
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Description | 7-{1,2-Dihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.0¹²,¹⁶]Hexadeca-9,13-dien-10-yl}hepta-2,4,6-trienoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 7-{1,2-Dihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.0¹²,¹⁶]Hexadeca-9,13-dien-10-yl}hepta-2,4,6-trienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CCCC(O)C2(O)C3C(OC(C=CC=CC=CC(O)=O)=C3C(=O)O1)C=CC2=O InChI=1S/C22H24O8/c1-13-7-6-9-16(23)22(28)17(24)12-11-15-20(22)19(21(27)29-13)14(30-15)8-4-2-3-5-10-18(25)26/h2-5,8,10-13,15-16,20,23,28H,6-7,9H2,1H3,(H,25,26) |
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Synonyms | Value | Source |
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7-{1,2-dihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.0,]hexadeca-9,13-dien-10-yl}hepta-2,4,6-trienoate | Generator | 7-{1,2-dihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.0¹²,¹⁶]hexadeca-9,13-dien-10-yl}hepta-2,4,6-trienoate | Generator |
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Chemical Formula | C22H24O8 |
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Average Mass | 416.4260 Da |
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Monoisotopic Mass | 416.14712 Da |
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IUPAC Name | 7-{1,2-dihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.0¹²,¹⁶]hexadeca-9,13-dien-10-yl}hepta-2,4,6-trienoic acid |
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Traditional Name | 7-{1,2-dihydroxy-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.0¹²,¹⁶]hexadeca-9,13-dien-10-yl}hepta-2,4,6-trienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CCCC(O)C2(O)C3C(OC(C=CC=CC=CC(O)=O)=C3C(=O)O1)C=CC2=O |
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InChI Identifier | InChI=1S/C22H24O8/c1-13-7-6-9-16(23)22(28)17(24)12-11-15-20(22)19(21(27)29-13)14(30-15)8-4-2-3-5-10-18(25)26/h2-5,8,10-13,15-16,20,23,28H,6-7,9H2,1H3,(H,25,26) |
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InChI Key | JKARFACNOWLYIZ-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Cyclohexenone
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Dicarboxylic acid or derivatives
- Unsaturated fatty acid
- Dihydrofuran
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- 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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