Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 21:40:05 UTC |
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Updated at | 2022-09-11 21:40:05 UTC |
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NP-MRD ID | NP0320167 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[2-(4-carboxy-3-methoxyphenyl)ethenyl]-2-methoxybutanedioic acid |
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Description | 2-[2-(4-Carboxy-3-methoxyphenyl)ethenyl]-2-methoxybutanedioic acid belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. 2-[2-(4-carboxy-3-methoxyphenyl)ethenyl]-2-methoxybutanedioic acid is found in Sanguisorba minor. 2-[2-(4-Carboxy-3-methoxyphenyl)ethenyl]-2-methoxybutanedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(C=CC(CC(O)=O)(OC)C(O)=O)=CC=C1C(O)=O InChI=1S/C15H16O8/c1-22-11-7-9(3-4-10(11)13(18)19)5-6-15(23-2,14(20)21)8-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21) |
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Synonyms | Value | Source |
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2-[2-(4-Carboxy-3-methoxyphenyl)ethenyl]-2-methoxybutanedioate | Generator |
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Chemical Formula | C15H16O8 |
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Average Mass | 324.2850 Da |
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Monoisotopic Mass | 324.08452 Da |
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IUPAC Name | 2-[2-(4-carboxy-3-methoxyphenyl)ethenyl]-2-methoxybutanedioic acid |
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Traditional Name | 2-[2-(4-carboxy-3-methoxyphenyl)ethenyl]-2-methoxybutanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C=CC(CC(O)=O)(OC)C(O)=O)=CC=C1C(O)=O |
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InChI Identifier | InChI=1S/C15H16O8/c1-22-11-7-9(3-4-10(11)13(18)19)5-6-15(23-2,14(20)21)8-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21) |
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InChI Key | SMWPODZFOYKZAS-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 o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. |
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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 | O-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - O-methoxybenzoic acid or derivatives
- Benzoic acid
- Tricarboxylic acid or derivatives
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Styrene
- Methoxybenzene
- Alkyl aryl ether
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Carbonyl group
- 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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