Record Information |
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Version | 1.0 |
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Created at | 2022-09-01 22:12:36 UTC |
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Updated at | 2022-09-01 22:12:36 UTC |
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NP-MRD ID | NP0143454 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(4,8-dihydroxy-5-oxo-7,8-dihydro-6h-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate |
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Description | {6-[(4,8-Dihydroxy-5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. {6-[(4,8-dihydroxy-5-oxo-7,8-dihydro-6h-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate is found in Juglans mandshurica. {6-[(4,8-Dihydroxy-5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC(OC)=C1O)C(=O)OCC1OC(OC2=CC=C(O)C3=C2C(O)CCC3=O)C(O)C(O)C1O InChI=1S/C25H28O13/c1-34-15-7-10(8-16(35-2)20(15)29)24(33)36-9-17-21(30)22(31)23(32)25(38-17)37-14-6-5-12(27)18-11(26)3-4-13(28)19(14)18/h5-8,13,17,21-23,25,27-32H,3-4,9H2,1-2H3 |
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Synonyms | Value | Source |
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{6-[(4,8-dihydroxy-5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoic acid | Generator |
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Chemical Formula | C25H28O13 |
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Average Mass | 536.4860 Da |
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Monoisotopic Mass | 536.15299 Da |
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IUPAC Name | {6-[(4,8-dihydroxy-5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate |
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Traditional Name | {6-[(4,8-dihydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxy-3,5-dimethoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1O)C(=O)OCC1OC(OC2=CC=C(O)C3=C2C(O)CCC3=O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C25H28O13/c1-34-15-7-10(8-16(35-2)20(15)29)24(33)36-9-17-21(30)22(31)23(32)25(38-17)37-14-6-5-12(27)18-11(26)3-4-13(28)19(14)18/h5-8,13,17,21-23,25,27-32H,3-4,9H2,1-2H3 |
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InChI Key | BMMIPVIWXSFRLN-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 hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Phenolic glycoside
- Gallic acid or derivatives
- O-glycosyl compound
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- M-methoxybenzoic acid or derivatives
- Glycosyl compound
- Methoxyphenol
- Tetralin
- Dimethoxybenzene
- M-dimethoxybenzene
- Benzoate ester
- Benzoic acid or derivatives
- Aryl alkyl ketone
- Aryl ketone
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Monosaccharide
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Ether
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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