Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 19:44:08 UTC |
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Updated at | 2022-09-04 19:44:08 UTC |
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NP-MRD ID | NP0200815 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,4,5-trihydroxy-6-[(7-hydroxy-4-oxo-2,3-dihydro-1h-naphthalen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate |
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Description | {3,4,5-Trihydroxy-6-[(7-hydroxy-4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]oxan-2-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. {3,4,5-trihydroxy-6-[(7-hydroxy-4-oxo-2,3-dihydro-1h-naphthalen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate is found in Juglans sigillata. {3,4,5-Trihydroxy-6-[(7-hydroxy-4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]oxan-2-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)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2CCC(=O)C3=CC=C(O)C=C23)C1O InChI=1S/C23H24O12/c24-10-1-2-11-12(7-10)16(4-3-13(11)25)34-23-21(31)20(30)19(29)17(35-23)8-33-22(32)9-5-14(26)18(28)15(27)6-9/h1-2,5-7,16-17,19-21,23-24,26-31H,3-4,8H2 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[(7-hydroxy-4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C23H24O12 |
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Average Mass | 492.4330 Da |
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Monoisotopic Mass | 492.12678 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[(7-hydroxy-4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate |
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Traditional Name | {3,4,5-trihydroxy-6-[(7-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2CCC(=O)C3=CC=C(O)C=C23)C1O |
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InChI Identifier | InChI=1S/C23H24O12/c24-10-1-2-11-12(7-10)16(4-3-13(11)25)34-23-21(31)20(30)19(29)17(35-23)8-33-22(32)9-5-14(26)18(28)15(27)6-9/h1-2,5-7,16-17,19-21,23-24,26-31H,3-4,8H2 |
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InChI Key | ZOTIGHCAGHZQBQ-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
- O-glycosyl compound
- Glycosyl compound
- Tetralin
- Benzoate ester
- Pyrogallol derivative
- Benzenetriol
- Aryl alkyl ketone
- Aryl ketone
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monosaccharide
- Oxane
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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