Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:26:39 UTC |
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Updated at | 2022-09-10 00:26:39 UTC |
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NP-MRD ID | NP0292757 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 4-hydroxybenzoate |
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Description | 6-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranose 1-(4-hydroxybenzoate) 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. (2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 4-hydroxybenzoate is found in Salvia officinalis. Based on a literature review very few articles have been published on 6-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranose 1-(4-hydroxybenzoate). |
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Structure | OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O InChI=1S/C18H24O12/c19-6-18(26)7-28-17(14(18)24)27-5-10-11(21)12(22)13(23)16(29-10)30-15(25)8-1-3-9(20)4-2-8/h1-4,10-14,16-17,19-24,26H,5-7H2/t10-,11-,12+,13-,14+,16+,17-,18-/m1/s1 |
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Synonyms | Value | Source |
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6-O-D-Apio-b-D-furanosyl-b-D-glucopyranose 1-(4-hydroxybenzoate) | Generator | 6-O-D-Apio-b-D-furanosyl-b-D-glucopyranose 1-(4-hydroxybenzoic acid) | Generator | 6-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranose 1-(4-hydroxybenzoic acid) | Generator | 6-O-D-Apio-β-D-furanosyl-β-D-glucopyranose 1-(4-hydroxybenzoate) | Generator | 6-O-D-Apio-β-D-furanosyl-β-D-glucopyranose 1-(4-hydroxybenzoic acid) | Generator |
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Chemical Formula | C18H24O12 |
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Average Mass | 432.3780 Da |
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Monoisotopic Mass | 432.12678 Da |
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IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 4-hydroxybenzoate |
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Traditional Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC(=O)C3=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/C18H24O12/c19-6-18(26)7-28-17(14(18)24)27-5-10-11(21)12(22)13(23)16(29-10)30-15(25)8-1-3-9(20)4-2-8/h1-4,10-14,16-17,19-24,26H,5-7H2/t10-,11-,12+,13-,14+,16+,17-,18-/m1/s1 |
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InChI Key | QDXPYWCJJZAQEN-MXPJOOHKSA-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 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 | - P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Disaccharide
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Tertiary alcohol
- Oxolane
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Primary 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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