| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 20:36:19 UTC |
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| Updated at | 2021-07-15 17:06:57 UTC |
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| NP-MRD ID | NP0010746 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde |
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| Provided By | NPAtlas |
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| Description | 2,4-Dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde, also known as 3-(2-formyl-3,5-dihydroxy-4-methylphenyl)-2-propanone or DHMBA, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2,4-Dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde is found in Aspergillus nidulans. 2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde was first documented in 2012 (PMID: 23001671). Based on a literature review a small amount of articles have been published on 2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde. |
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| Structure | [H]OC1=C(C(O[H])=C(C([H])=O)C(=C1[H])C([H])([H])C(=O)C([H])([H])[H])C([H])([H])[H] InChI=1S/C11H12O4/c1-6(13)3-8-4-10(14)7(2)11(15)9(8)5-12/h4-5,14-15H,3H2,1-2H3 |
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| Synonyms | | Value | Source |
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| 3-(2-Formyl-3,5-dihydroxy-4-methylphenyl)-2-propanone | ChEBI | | DHMBA | ChEBI |
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| Chemical Formula | C11H12O4 |
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| Average Mass | 208.2130 Da |
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| Monoisotopic Mass | 208.07356 Da |
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| IUPAC Name | 2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde |
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| Traditional Name | 2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)CC1=CC(O)=C(C)C(O)=C1C=O |
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| InChI Identifier | InChI=1S/C11H12O4/c1-6(13)3-8-4-10(14)7(2)11(15)9(8)5-12/h4-5,14-15H,3H2,1-2H3 |
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| InChI Key | NYFZWIIIOFTTKN-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 hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Hydroxybenzaldehydes |
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| Alternative Parents | |
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| Substituents | - Phenylpropane
- Hydroxybenzaldehyde
- Benzoyl
- O-cresol
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Toluene
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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