Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:27:53 UTC |
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Updated at | 2021-07-15 16:47:44 UTC |
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NP-MRD ID | NP0003918 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cladonioidesin |
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Provided By | NPAtlas |
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Description | Cladonioidesin is found in Lethariella cladonioides. It was first documented in 2001 (PMID: 11677026). Based on a literature review very few articles have been published on 2,6-dihydroxy-3-{[3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenoxy]carbonyl}-4-methylbenzoic acid. |
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Structure | [H]OC(=O)C1=C(O[H])C(C(=O)OC2=C([H])C(=C(C(=O)OC([H])([H])[H])C(O[H])=C2C([H])([H])[H])C([H])([H])[H])=C(C([H])=C1O[H])C([H])([H])[H] InChI=1S/C19H18O9/c1-7-5-10(20)14(17(23)24)16(22)13(7)19(26)28-11-6-8(2)12(18(25)27-4)15(21)9(11)3/h5-6,20-22H,1-4H3,(H,23,24) |
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Synonyms | Value | Source |
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2,6-Dihydroxy-3-{[3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenoxy]carbonyl}-4-methylbenzoate | Generator | 2,6-Dihydroxy-3-(3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenoxy)carbonyl-4-methyl-benzoate | Generator |
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Chemical Formula | C19H18O9 |
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Average Mass | 390.3440 Da |
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Monoisotopic Mass | 390.09508 Da |
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IUPAC Name | 2,6-dihydroxy-3-{[3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenoxy]carbonyl}-4-methylbenzoic acid |
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Traditional Name | 2,6-dihydroxy-3-[3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenoxycarbonyl]-4-methylbenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=C(O)C(C)=C(OC(=O)C2=C(O)C(C(O)=O)=C(O)C=C2C)C=C1C |
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InChI Identifier | InChI=1S/C19H18O9/c1-7-5-10(20)14(17(23)24)16(22)13(7)19(26)28-11-6-8(2)12(18(25)27-4)15(21)9(11)3/h5-6,20-22H,1-4H3,(H,23,24) |
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InChI Key | SGTLSSHVSOODSL-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 depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Depsides and depsidones |
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Sub Class | Not Available |
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Direct Parent | Depsides and depsidones |
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Alternative Parents | |
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Substituents | - Depside backbone
- Meta-phthalic acid ester
- Phthalate ester
- Meta_phthalic_acid
- P-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Benzoate ester
- Hydroxybenzoic acid
- Phenol ester
- Salicylic acid or derivatives
- Salicylic acid
- P-xylenol
- Xylenol
- Benzoic acid or derivatives
- Benzoic acid
- Tricarboxylic acid or derivatives
- Benzoyl
- Phenoxy compound
- M-cresol
- Xylene
- O-cresol
- Resorcinol
- P-xylene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Toluene
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- 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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