Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 01:06:47 UTC |
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Updated at | 2022-09-05 01:06:48 UTC |
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NP-MRD ID | NP0205247 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5,6,12,13,14-pentahydroxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-4-yl}methyl 3,4,5-trihydroxybenzoate |
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Description | {5,6,12,13,14-Pentahydroxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-4-yl}methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. {5,6,12,13,14-pentahydroxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-4-yl}methyl 3,4,5-trihydroxybenzoate is found in Bergenia purpurascens, Lotus corniculatus, Mallotus japonicus and Rodgersia podophylla. {5,6,12,13,14-Pentahydroxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-4-yl}methyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C2OC1COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C20H18O13/c21-7-1-5(2-8(22)12(7)24)19(29)31-4-10-14(26)16(28)18-17(32-10)11-6(20(30)33-18)3-9(23)13(25)15(11)27/h1-3,10,14,16-18,21-28H,4H2 |
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Synonyms | Value | Source |
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{5,6,12,13,14-pentahydroxy-9-oxo-3,8-dioxatricyclo[8.4.0.0,]tetradeca-1(14),10,12-trien-4-yl}methyl 3,4,5-trihydroxybenzoic acid | Generator | {5,6,12,13,14-pentahydroxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C20H18O13 |
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Average Mass | 466.3510 Da |
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Monoisotopic Mass | 466.07474 Da |
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IUPAC Name | {5,6,12,13,14-pentahydroxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3,4,5-trihydroxybenzoate |
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Traditional Name | {5,6,12,13,14-pentahydroxy-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl}methyl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C2OC1COC(=O)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C20H18O13/c21-7-1-5(2-8(22)12(7)24)19(29)31-4-10-14(26)16(28)18-17(32-10)11-6(20(30)33-18)3-9(23)13(25)15(11)27/h1-3,10,14,16-18,21-28H,4H2 |
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InChI Key | BIBHMTRKBIBNBI-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 galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. |
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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 | Galloyl esters |
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Alternative Parents | |
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Substituents | - Galloyl ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- 2-benzopyran
- Benzoate ester
- Benzopyran
- Isochromane
- Pyrogallol derivative
- Benzenetriol
- Benzoyl
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Oxane
- Monosaccharide
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Alcohol
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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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