Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 13:41:33 UTC |
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Updated at | 2022-09-11 13:41:33 UTC |
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NP-MRD ID | NP0315186 |
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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 3,5-dihydroxy-4-methoxybenzoate |
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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 3,5-dihydroxy-4-methoxybenzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. {6-[(4,8-dihydroxy-5-oxo-7,8-dihydro-6h-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3,5-dihydroxy-4-methoxybenzoate 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 3,5-dihydroxy-4-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(O)C=C(C=C1O)C(=O)OCC1OC(OC2=CC=C(O)C3=C2C(O)CCC3=O)C(O)C(O)C1O InChI=1S/C24H26O13/c1-34-22-13(28)6-9(7-14(22)29)23(33)35-8-16-19(30)20(31)21(32)24(37-16)36-15-5-4-11(26)17-10(25)2-3-12(27)18(15)17/h4-7,12,16,19-21,24,26-32H,2-3,8H2,1H3 |
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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 3,5-dihydroxy-4-methoxybenzoic acid | Generator |
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Chemical Formula | C24H26O13 |
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Average Mass | 522.4590 Da |
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Monoisotopic Mass | 522.13734 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 3,5-dihydroxy-4-methoxybenzoate |
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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 3,5-dihydroxy-4-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C(C=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/C24H26O13/c1-34-22-13(28)6-9(7-14(22)29)23(33)35-8-16-19(30)20(31)21(32)24(37-16)36-15-5-4-11(26)17-10(25)2-3-12(27)18(15)17/h4-7,12,16,19-21,24,26-32H,2-3,8H2,1H3 |
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InChI Key | LXTPYFMPRPHYEM-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Gallic acid or derivatives
- M-hydroxybenzoic acid ester
- O-glycosyl compound
- P-methoxybenzoic acid or derivatives
- Methoxyphenol
- Benzoate ester
- Tetralin
- Benzoic acid or derivatives
- Phenoxy compound
- Phenol ether
- Benzoyl
- Resorcinol
- Anisole
- Aryl ketone
- Aryl alkyl ketone
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monosaccharide
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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