Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:07:56 UTC |
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Updated at | 2022-09-11 03:07:56 UTC |
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NP-MRD ID | NP0308941 |
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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)methyl]-2-hydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid |
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Description | 2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid is found in Actaea heracleifolia, Actaea racemosa and Actaea simplex. 2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(C=CC(=O)OC(C(O)=O)C(O)(CC2=CC=C(O)C(O)=C2)C(O)=O)C=C1O InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29) |
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Synonyms | Value | Source |
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2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}butanedioate | Generator |
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Chemical Formula | C21H20O11 |
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Average Mass | 448.3800 Da |
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Monoisotopic Mass | 448.10056 Da |
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IUPAC Name | 2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid |
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Traditional Name | 2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=CC(=O)OC(C(O)=O)C(O)(CC2=CC=C(O)C(O)=C2)C(O)=O)C=C1O |
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InChI Identifier | InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29) |
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InChI Key | YVHLLZXSGPDXOA-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 coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acids and derivatives |
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Alternative Parents | |
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Substituents | - Coumaric acid or derivatives
- Cinnamic acid ester
- 3-phenylpropanoic-acid
- Methoxyphenol
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Phenol ether
- Styrene
- Catechol
- Methoxybenzene
- Anisole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Sugar acid
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Alpha-hydroxy acid
- Monosaccharide
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Hydroxy acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Ether
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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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