| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 07:46:06 UTC |
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| Updated at | 2022-04-28 07:46:06 UTC |
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| NP-MRD ID | NP0063331 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Mansonone L |
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| Description | 8-(Hydroxymethyl)-4,12-dimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]Trideca-1(12),3,5(13),6,8-pentaene-10,11-dione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Mansonone L is found in Mansonia altissima. 8-(Hydroxymethyl)-4,12-dimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]Trideca-1(12),3,5(13),6,8-pentaene-10,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1=COC2=C(C)C(=O)C(=O)C3=C(CO)C=CC1=C23 InChI=1S/C15H12O4/c1-7-6-19-15-8(2)13(17)14(18)11-9(5-16)3-4-10(7)12(11)15/h3-4,6,16H,5H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H12O4 |
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| Average Mass | 256.2570 Da |
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| Monoisotopic Mass | 256.07356 Da |
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| IUPAC Name | 8-(hydroxymethyl)-4,12-dimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione |
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| Traditional Name | 8-(hydroxymethyl)-4,12-dimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=COC2=C(C)C(=O)C(=O)C3=C(CO)C=CC1=C23 |
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| InChI Identifier | InChI=1S/C15H12O4/c1-7-6-19-15-8(2)13(17)14(18)11-9(5-16)3-4-10(7)12(11)15/h3-4,6,16H,5H2,1-2H3 |
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| InChI Key | MXFFJXRREUVQOP-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Naphthalenes |
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| Sub Class | Naphthoquinones |
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| Direct Parent | Naphthoquinones |
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| Alternative Parents | |
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| Substituents | - Naphthoquinone
- Isochromene
- Benzopyran
- 2-benzopyran
- Quinone
- Aryl ketone
- Vinylogous ester
- Ketone
- Cyclic ketone
- Oxacycle
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Aromatic 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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