Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:00:09 UTC |
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Updated at | 2022-09-07 20:00:10 UTC |
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NP-MRD ID | NP0255483 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹³,¹⁸]nonadeca-5(10),13,15,17-tetraene-9,12-dione |
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Description | MEGxm0_000252 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. MEGxm0_000252 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(=O)C2=C(C1)C1OC1C1(O)C(O)C3=C(O)C=CC=C3C(=O)C21 InChI=1S/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H18O6 |
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Average Mass | 342.3470 Da |
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Monoisotopic Mass | 342.11034 Da |
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IUPAC Name | 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹³,¹⁸]nonadeca-5(10),13,15,17-tetraene-9,12-dione |
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Traditional Name | 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0²,⁴.0⁵,¹⁰.0¹³,¹⁸]nonadeca-5(10),13,15,17-tetraene-9,12-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(=O)C2=C(C1)C1OC1C1(O)C(O)C3=C(O)C=CC=C3C(=O)C21 |
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InChI Identifier | InChI=1S/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3 |
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InChI Key | KALVKBCVJGXOKE-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
- Cyclohexenone
- Phenol
- Tertiary alcohol
- 1,2-diol
- Ketone
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- 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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