Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:15:19 UTC |
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Updated at | 2022-09-03 23:15:19 UTC |
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NP-MRD ID | NP0184184 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-4-yl}methyl 3,4-dihydroxy-5-methoxybenzoate |
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Description | {5,6,12,14-Tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-4-yl}methyl 3,4-dihydroxy-5-methoxybenzoate belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-4-yl}methyl 3,4-dihydroxy-5-methoxybenzoate is found in Astilbe rubra. {5,6,12,14-Tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-4-yl}methyl 3,4-dihydroxy-5-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC(O)=C1O)C(=O)OCC1OC2C(OC(=O)C3=CC(O)=C(OC)C(O)=C23)C(O)C1O InChI=1S/C22H22O13/c1-31-11-4-7(3-9(23)14(11)25)21(29)33-6-12-15(26)17(28)20-19(34-12)13-8(22(30)35-20)5-10(24)18(32-2)16(13)27/h3-5,12,15,17,19-20,23-28H,6H2,1-2H3 |
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Synonyms | Value | Source |
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{5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0,]tetradeca-1(14),10,12-trien-4-yl}methyl 3,4-dihydroxy-5-methoxybenzoic acid | Generator | {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3,4-dihydroxy-5-methoxybenzoic acid | Generator |
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Chemical Formula | C22H22O13 |
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Average Mass | 494.4050 Da |
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Monoisotopic Mass | 494.10604 Da |
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IUPAC Name | {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3,4-dihydroxy-5-methoxybenzoate |
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Traditional Name | {5,6,12,14-tetrahydroxy-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3,4-dihydroxy-5-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(O)=C1O)C(=O)OCC1OC2C(OC(=O)C3=CC(O)=C(OC)C(O)=C23)C(O)C1O |
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InChI Identifier | InChI=1S/C22H22O13/c1-31-11-4-7(3-9(23)14(11)25)21(29)33-6-12-15(26)17(28)20-19(34-12)13-8(22(30)35-20)5-10(24)18(32-2)16(13)27/h3-5,12,15,17,19-20,23-28H,6H2,1-2H3 |
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InChI Key | OZRNWDQWHRNDOH-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 gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. |
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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 | Gallic acid and derivatives |
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Alternative Parents | |
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Substituents | - Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- M-methoxybenzoic acid or derivatives
- Methoxyphenol
- 2-benzopyran
- Isochromane
- Benzoate ester
- Benzopyran
- Phenoxy compound
- Phenol ether
- Catechol
- Benzoyl
- Methoxybenzene
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Oxane
- Monosaccharide
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Ether
- Dialkyl ether
- Polyol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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