Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 01:06:25 UTC |
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Updated at | 2022-09-06 01:06:25 UTC |
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NP-MRD ID | NP0223104 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,7,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0¹,¹⁰.0³,⁸.0¹³,¹⁸]nonadeca-3,5,7-triene-9,17-dione |
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Description | 2,7,13,18-Tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0¹,¹⁰.0³,⁸.0¹³,¹⁸]Nonadeca-3(8),4,6-triene-9,17-dione belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on 2,7,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0¹,¹⁰.0³,⁸.0¹³,¹⁸]Nonadeca-3(8),4,6-triene-9,17-dione. |
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Structure | CC12CC(=O)C3(O)C(O)(CCC4C(=O)C5=C(O)C=CC=C5C(O)C34O1)C2 InChI=1S/C19H20O7/c1-16-7-12(21)19(25)17(24,8-16)6-5-10-14(22)13-9(3-2-4-11(13)20)15(23)18(10,19)26-16/h2-4,10,15,20,23-25H,5-8H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H20O7 |
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Average Mass | 360.3620 Da |
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Monoisotopic Mass | 360.12090 Da |
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IUPAC Name | 2,7,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0^{1,10}.0^{3,8}.0^{13,18}]nonadeca-3,5,7-triene-9,17-dione |
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Traditional Name | 2,7,13,18-tetrahydroxy-15-methyl-19-oxapentacyclo[13.3.1.0^{1,10}.0^{3,8}.0^{13,18}]nonadeca-3,5,7-triene-9,17-dione |
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CAS Registry Number | Not Available |
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SMILES | CC12CC(=O)C3(O)C(O)(CCC4C(=O)C5=C(O)C=CC=C5C(O)C34O1)C2 |
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InChI Identifier | InChI=1S/C19H20O7/c1-16-7-12(21)19(25)17(24,8-16)6-5-10-14(22)13-9(3-2-4-11(13)20)15(23)18(10,19)26-16/h2-4,10,15,20,23-25H,5-8H2,1H3 |
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InChI Key | ZXJRSMKDYMUFOX-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 tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Tetralins |
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Sub Class | Not Available |
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Direct Parent | Tetralins |
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Alternative Parents | |
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Substituents | - Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Oxane
- Monosaccharide
- Vinylogous acid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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