| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 20:36:25 UTC |
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| Updated at | 2021-07-15 17:06:58 UTC |
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| NP-MRD ID | NP0010749 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-Methylorsellinic acid |
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| Provided By | NPAtlas |
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| Description | 2,4-Dihydroxy-3,6-dimethylbenzoic acid is also known as 3,6-dimethyl-2,4-dihydroxybenzoic acid or beta-orcinolcarboxylic acid. 2,4-Dihydroxy-3,6-dimethylbenzoic acid 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. 3-Methylorsellinic acid is found in Aspergillus nidulans, Aspergillus silvaticus, Cladonia rangiferina, Dolichousnea longissima and Ricinodendron heudelotii. 3-Methylorsellinic acid was first documented in 1975 (PMID: 1155879). Based on a literature review a small amount of articles have been published on 2,4-dihydroxy-3,6-dimethylbenzoic acid (PMID: 15307685) (PMID: 28029061). |
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| Structure | [H]OC(=O)C1=C(O[H])C(=C(O[H])C([H])=C1C([H])([H])[H])C([H])([H])[H] InChI=1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13) |
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| Synonyms | | Value | Source |
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| 3,6-Dimethyl-2,4-dihydroxybenzoic acid | ChEBI | | beta-Orcinolcarboxylic acid | ChEBI | | 3,6-Dimethyl-2,4-dihydroxybenzoate | Generator | | b-Orcinolcarboxylate | Generator | | b-Orcinolcarboxylic acid | Generator | | beta-Orcinolcarboxylate | Generator | | Β-orcinolcarboxylate | Generator | | Β-orcinolcarboxylic acid | Generator | | 2,4-Dihydroxy-3,6-dimethylbenzoate | Generator | | 3-Methylorsellinate | Generator |
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| Chemical Formula | C9H10O4 |
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| Average Mass | 182.1750 Da |
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| Monoisotopic Mass | 182.05791 Da |
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| IUPAC Name | 2,4-dihydroxy-3,6-dimethylbenzoic acid |
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| Traditional Name | 2,4-dihydroxy-3,6-dimethylbenzoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=CC(O)=C(C)C(O)=C1C(O)=O |
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| InChI Identifier | InChI=1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13) |
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| InChI Key | VHNLJRRECIZZPX-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 | This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Hydroxybenzoic acid derivatives |
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| Alternative Parents | |
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| Substituents | - Dihydroxybenzoic acid
- Hydroxybenzoic acid
- Salicylic acid or derivatives
- Salicylic acid
- Benzoic acid
- P-xylenol
- Xylenol
- Benzoyl
- M-cresol
- O-cresol
- Resorcinol
- P-xylene
- Xylene
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organooxygen compound
- Organic oxygen compound
- 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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