Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:06:29 UTC |
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Updated at | 2022-09-09 22:06:29 UTC |
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NP-MRD ID | NP0291129 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(3,4-dihydroxyphenyl)-2h-1,3-benzodioxole-5-carbaldehyde |
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Description | (±)-2-(3,4-Dihydroxyphenyl)-1,3-benzodioxole-5-carboxaldehyde belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms (±)-2-(3,4-Dihydroxyphenyl)-1,3-benzodioxole-5-carboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (±)-2-(3,4-Dihydroxyphenyl)-1,3-benzodioxole-5-carboxaldehyde has been detected, but not quantified in, herbs and spices and tea. 2-(3,4-dihydroxyphenyl)-2h-1,3-benzodioxole-5-carbaldehyde is found in Crinum asiaticum and Melissa officinalis. This could make (±)-2-(3,4-dihydroxyphenyl)-1,3-benzodioxole-5-carboxaldehyde a potential biomarker for the consumption of these foods. |
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Structure | OC1=C(O)C=C(C=C1)C1OC2=C(O1)C=C(C=O)C=C2 InChI=1S/C14H10O5/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-7,14,16-17H |
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Synonyms | Not Available |
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Chemical Formula | C14H10O5 |
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Average Mass | 258.2262 Da |
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Monoisotopic Mass | 258.05282 Da |
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IUPAC Name | 2-(3,4-dihydroxyphenyl)-2H-1,3-benzodioxole-5-carbaldehyde |
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Traditional Name | 2-(3,4-dihydroxyphenyl)-2H-1,3-benzodioxole-5-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(O)C=C(C=C1)C1OC2=C(O1)C=C(C=O)C=C2 |
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InChI Identifier | InChI=1S/C14H10O5/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-7,14,16-17H |
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InChI Key | GVZIWSSFZNAGTN-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aryl-aldehyde
- Benzenoid
- Monocyclic benzene moiety
- Acetal
- Oxacycle
- Organooxygen compound
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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