Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:55:29 UTC |
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Updated at | 2022-09-12 15:55:29 UTC |
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NP-MRD ID | NP0330504 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-hydroxy-8'-methoxy-2,4',7',10-tetraoxaspiro[tricyclo[12.2.2.1³,⁷]nonadecane-12,3'-tricyclo[7.3.0.0²,⁶]dodecan]-1(16),1'(9'),2'(6'),3(19),4,6,14,17-octaene-5',10',11-trione |
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Description | 4-Hydroxy-8'-methoxy-2,4',7',10-tetraoxaspiro[tricyclo[12.2.2.1³,⁷]Nonadecane-12,3'-tricyclo[7.3.0.0²,⁶]Dodecan]-1(16),1'(9'),2'(6'),3,5,7(19),14,17-octaene-5',10',11-trione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 4-hydroxy-8'-methoxy-2,4',7',10-tetraoxaspiro[tricyclo[12.2.2.1³,⁷]nonadecane-12,3'-tricyclo[7.3.0.0²,⁶]dodecan]-1(16),1'(9'),2'(6'),3(19),4,6,14,17-octaene-5',10',11-trione is found in Retiboletus ornatipes. 4-Hydroxy-8'-methoxy-2,4',7',10-tetraoxaspiro[tricyclo[12.2.2.1³,⁷]Nonadecane-12,3'-tricyclo[7.3.0.0²,⁶]Dodecan]-1(16),1'(9'),2'(6'),3,5,7(19),14,17-octaene-5',10',11-trione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1OC2=C(C3=C1C(=O)CC3)C1(CC3=CC=C(OC4=CC(CCOC1=O)=CC=C4O)C=C3)OC2=O InChI=1S/C27H22O9/c1-32-25-21-17(7-9-19(21)29)22-23(35-25)24(30)36-27(22)13-15-2-5-16(6-3-15)34-20-12-14(4-8-18(20)28)10-11-33-26(27)31/h2-6,8,12,25,28H,7,9-11,13H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H22O9 |
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Average Mass | 490.4640 Da |
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Monoisotopic Mass | 490.12638 Da |
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IUPAC Name | 4-hydroxy-8'-methoxy-2,4',7',10-tetraoxaspiro[tricyclo[12.2.2.1³,⁷]nonadecane-12,3'-tricyclo[7.3.0.0²,⁶]dodecan]-1(16),1'(9'),2'(6'),3(19),4,6,14,17-octaene-5',10',11-trione |
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Traditional Name | 4-hydroxy-8'-methoxy-2,4',7',10-tetraoxaspiro[tricyclo[12.2.2.1³,⁷]nonadecane-12,3'-tricyclo[7.3.0.0²,⁶]dodecan]-1(16),1'(9'),2'(6'),3(19),4,6,14,17-octaene-5',10',11-trione |
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CAS Registry Number | Not Available |
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SMILES | COC1OC2=C(C3=C1C(=O)CC3)C1(CC3=CC=C(OC4=CC(CCOC1=O)=CC=C4O)C=C3)OC2=O |
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InChI Identifier | InChI=1S/C27H22O9/c1-32-25-21-17(7-9-19(21)29)22-23(35-25)24(30)36-27(22)13-15-2-5-16(6-3-15)34-20-12-14(4-8-18(20)28)10-11-33-26(27)31/h2-6,8,12,25,28H,7,9-11,13H2,1H3 |
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InChI Key | UJDBHHJPJSLGIJ-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Diaryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 2-furanone
- Dicarboxylic acid or derivatives
- Benzenoid
- Pyran
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Ketone
- Lactone
- Ether
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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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