Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:28:48 UTC |
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Updated at | 2022-09-09 22:28:49 UTC |
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NP-MRD ID | NP0291403 |
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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-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-methoxybenzoate |
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Description | [(3S,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-methoxybenzoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on [(3S,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-methoxybenzoate. |
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Structure | COC1=CC=C(C=C1)C(=O)OC[C@@]1(O)CO[C@@H](OC[C@@H]2O[C@H](OCCC3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O InChI=1S/C27H34O13/c1-35-18-8-4-16(5-9-18)24(33)38-13-27(34)14-39-26(23(27)32)37-12-19-20(29)21(30)22(31)25(40-19)36-11-10-15-2-6-17(28)7-3-15/h2-9,19-23,25-26,28-32,34H,10-14H2,1H3/t19-,20-,21+,22+,23-,25-,26+,27+/m0/s1 |
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Synonyms | Value | Source |
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[(3S,4R,5R)-3,4-Dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-methoxybenzoic acid | Generator |
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Chemical Formula | C27H34O13 |
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Average Mass | 566.5560 Da |
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Monoisotopic Mass | 566.19994 Da |
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IUPAC Name | [(3S,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-methoxybenzoate |
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Traditional Name | [(3S,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C(=O)OC[C@@]1(O)CO[C@@H](OC[C@@H]2O[C@H](OCCC3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
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InChI Identifier | InChI=1S/C27H34O13/c1-35-18-8-4-16(5-9-18)24(33)38-13-27(34)14-39-26(23(27)32)37-12-19-20(29)21(30)22(31)25(40-19)36-11-10-15-2-6-17(28)7-3-15/h2-9,19-23,25-26,28-32,34H,10-14H2,1H3/t19-,20-,21+,22+,23-,25-,26+,27+/m0/s1 |
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InChI Key | USMNLFDFNCAKRV-RQECUCIHSA-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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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 | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Disaccharide
- O-glycosyl compound
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Tyrosol derivative
- Benzoic acid or derivatives
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Hydrocarbon derivative
- Organic oxide
- 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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