Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 11:07:29 UTC |
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Updated at | 2022-09-12 11:07:29 UTC |
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NP-MRD ID | NP0328030 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 3,4-dimethoxybenzoate |
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Description | [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 3,4-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. Based on a literature review very few articles have been published on [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 3,4-dimethoxybenzoate. |
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Structure | COC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC(=O)C4=CC=C(OC)C(OC)=C4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C27H34O14/c1-34-15-5-7-16(8-6-15)40-25-22(30)21(29)20(28)19(41-25)11-37-26-23(31)27(33,13-39-26)12-38-24(32)14-4-9-17(35-2)18(10-14)36-3/h4-10,19-23,25-26,28-31,33H,11-13H2,1-3H3/t19-,20-,21+,22-,23+,25-,26-,27-/m1/s1 |
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Synonyms | Value | Source |
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[(3S,4R,5R)-3,4-Dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 3,4-dimethoxybenzoic acid | Generator |
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Chemical Formula | C27H34O14 |
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Average Mass | 582.5550 Da |
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Monoisotopic Mass | 582.19486 Da |
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IUPAC Name | [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 3,4-dimethoxybenzoate |
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Traditional Name | [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy}oxolan-3-yl]methyl 3,4-dimethoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC(=O)C4=CC=C(OC)C(OC)=C4)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
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InChI Identifier | InChI=1S/C27H34O14/c1-34-15-5-7-16(8-6-15)40-25-22(30)21(29)20(28)19(41-25)11-37-26-23(31)27(33,13-39-26)12-38-24(32)14-4-9-17(35-2)18(10-14)36-3/h4-10,19-23,25-26,28-31,33H,11-13H2,1-3H3/t19-,20-,21+,22-,23+,25-,26-,27-/m1/s1 |
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InChI Key | IKZXEISUNLAELH-AFBUJPPUSA-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 | Not Available |
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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
- O-glycosyl compound
- P-methoxybenzoic acid or derivatives
- Disaccharide
- M-methoxybenzoic acid or derivatives
- Glycosyl compound
- O-dimethoxybenzene
- Dimethoxybenzene
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Methoxybenzene
- Phenol ether
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Oxolane
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- 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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