Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:17:12 UTC |
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Updated at | 2022-09-05 20:17:12 UTC |
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NP-MRD ID | NP0219327 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-hydroxy-2'-methoxy-2,4'-dioxo-6'-pentyl-4-propylspiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid |
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Description | 6-Hydroxy-2'-methoxy-2,4'-dioxo-6'-pentyl-4-propyl-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. 6-hydroxy-2'-methoxy-2,4'-dioxo-6'-pentyl-4-propylspiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid is found in Lepra truncata. 6-Hydroxy-2'-methoxy-2,4'-dioxo-6'-pentyl-4-propyl-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCCCC1=CC(=O)C=C(OC)C11C(=O)OC2=CC(O)=C(C(O)=O)C(CCC)=C12 InChI=1S/C23H26O7/c1-4-6-7-9-13-10-14(24)11-18(29-3)23(13)20-15(8-5-2)19(21(26)27)16(25)12-17(20)30-22(23)28/h10-12,25H,4-9H2,1-3H3,(H,26,27) |
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Synonyms | Value | Source |
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6-Hydroxy-2'-methoxy-2,4'-dioxo-6'-pentyl-4-propyl-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylate | Generator |
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Chemical Formula | C23H26O7 |
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Average Mass | 414.4540 Da |
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Monoisotopic Mass | 414.16785 Da |
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IUPAC Name | 6-hydroxy-2'-methoxy-2,4'-dioxo-6'-pentyl-4-propyl-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid |
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Traditional Name | 6-hydroxy-2'-methoxy-2,4'-dioxo-6'-pentyl-4-propylspiro[1-benzofuran-3,1'-cyclohexane]-2',5'-diene-5-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1=CC(=O)C=C(OC)C11C(=O)OC2=CC(O)=C(C(O)=O)C(CCC)=C12 |
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InChI Identifier | InChI=1S/C23H26O7/c1-4-6-7-9-13-10-14(24)11-18(29-3)23(13)20-15(8-5-2)19(21(26)27)16(25)12-17(20)30-22(23)28/h10-12,25H,4-9H2,1-3H3,(H,26,27) |
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InChI Key | OGHDDCUUSUVVIF-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 salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Salicylic acid and derivatives |
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Alternative Parents | |
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Substituents | - Salicylic acid or derivatives
- Benzofuran
- Coumaran
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Vinylogous ester
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Lactone
- Cyclic ketone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- 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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