Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 09:58:37 UTC |
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Updated at | 2022-09-11 09:58:38 UTC |
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NP-MRD ID | NP0312850 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,4r,5s,6s,7r)-5,6,14-trihydroxy-4-(hydroxymethyl)-12,13-dimethoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one |
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Description | (2S,4R,5S,6S,7R)-5,6,14-trihydroxy-4-(hydroxymethyl)-12,13-dimethoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-9-one 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. (2s,4r,5s,6s,7r)-5,6,14-trihydroxy-4-(hydroxymethyl)-12,13-dimethoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one is found in Rodgersia sambucifolia. Based on a literature review very few articles have been published on (2S,4R,5S,6S,7R)-5,6,14-trihydroxy-4-(hydroxymethyl)-12,13-dimethoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-9-one. |
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Structure | COC1=CC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC2=O)C(O)=C1OC InChI=1S/C15H18O9/c1-21-6-3-5-8(10(18)12(6)22-2)13-14(24-15(5)20)11(19)9(17)7(4-16)23-13/h3,7,9,11,13-14,16-19H,4H2,1-2H3/t7-,9-,11+,13+,14-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H18O9 |
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Average Mass | 342.3000 Da |
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Monoisotopic Mass | 342.09508 Da |
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IUPAC Name | (2S,4R,5S,6S,7R)-5,6,14-trihydroxy-4-(hydroxymethyl)-12,13-dimethoxy-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-9-one |
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Traditional Name | (2S,4R,5S,6S,7R)-5,6,14-trihydroxy-4-(hydroxymethyl)-12,13-dimethoxy-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-9-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC2=O)C(O)=C1OC |
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InChI Identifier | InChI=1S/C15H18O9/c1-21-6-3-5-8(10(18)12(6)22-2)13-14(24-15(5)20)11(19)9(17)7(4-16)23-13/h3,7,9,11,13-14,16-19H,4H2,1-2H3/t7-,9-,11+,13+,14-/m1/s1 |
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InChI Key | QVYMKCGJCIBZNI-KCTYHODQSA-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
- Benzopyran
- Isochromane
- 2-benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Monosaccharide
- Oxane
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Polyol
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organic oxide
- Alcohol
- 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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