Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 06:55:16 UTC |
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Updated at | 2022-09-10 06:55:17 UTC |
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NP-MRD ID | NP0296990 |
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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-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3-methoxybenzoate |
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Description | {3,4,5-Trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3-methoxybenzoate 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. {3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3-methoxybenzoate is found in Ehretia ovalifolia. {3,4,5-Trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1O)C(=O)OCC1OC(OC2=CC=C(OC3OC(COC(=O)C4=CC=C(O)C(OC)=C4)C(O)C(O)C3O)C(OC)=C2)C(O)C(O)C1O InChI=1S/C35H40O19/c1-46-21-10-15(4-7-18(21)36)32(44)49-13-24-26(38)28(40)30(42)34(53-24)51-17-6-9-20(23(12-17)48-3)52-35-31(43)29(41)27(39)25(54-35)14-50-33(45)16-5-8-19(37)22(11-16)47-2/h4-12,24-31,34-43H,13-14H2,1-3H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3-methoxybenzoic acid | Generator |
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Chemical Formula | C35H40O19 |
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Average Mass | 764.6860 Da |
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Monoisotopic Mass | 764.21638 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3-methoxybenzoate |
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Traditional Name | {3,4,5-trihydroxy-6-[3-methoxy-4-({3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)phenoxy]oxan-2-yl}methyl 4-hydroxy-3-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C(=O)OCC1OC(OC2=CC=C(OC3OC(COC(=O)C4=CC=C(O)C(OC)=C4)C(O)C(O)C3O)C(OC)=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C35H40O19/c1-46-21-10-15(4-7-18(21)36)32(44)49-13-24-26(38)28(40)30(42)34(53-24)51-17-6-9-20(23(12-17)48-3)52-35-31(43)29(41)27(39)25(54-35)14-50-33(45)16-5-8-19(37)22(11-16)47-2/h4-12,24-31,34-43H,13-14H2,1-3H3 |
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InChI Key | OXAZIKWPCMOVJF-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
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Glycosyl compound
- M-methoxybenzoic acid or derivatives
- O-glycosyl compound
- Benzoate ester
- Methoxyphenol
- Benzoic acid or derivatives
- Anisole
- Phenoxy compound
- Benzoyl
- Methoxybenzene
- Phenol ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Dicarboxylic acid or derivatives
- Monosaccharide
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Polyol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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