Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:08:57 UTC |
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Updated at | 2022-09-04 00:08:57 UTC |
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NP-MRD ID | NP0184897 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-hydroxy-6-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoic acid |
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Description | 2-(2-O,3-O,4-O,6-O-Tetraacetyl-beta-D-glucopyranosyloxy)-6-hydroxybenzoic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 2-hydroxy-6-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoic acid is found in Viburnum cylindricum. Based on a literature review very few articles have been published on 2-(2-O,3-O,4-O,6-O-Tetraacetyl-beta-D-glucopyranosyloxy)-6-hydroxybenzoic acid. |
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Structure | CC(=O)OC[C@H]1O[C@@H](OC2=CC=CC(O)=C2C(O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O InChI=1S/C21H24O13/c1-9(22)29-8-15-17(30-10(2)23)18(31-11(3)24)19(32-12(4)25)21(34-15)33-14-7-5-6-13(26)16(14)20(27)28/h5-7,15,17-19,21,26H,8H2,1-4H3,(H,27,28)/t15-,17-,18+,19-,21-/m1/s1 |
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Synonyms | Value | Source |
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2-(2-O,3-O,4-O,6-O-Tetraacetyl-b-D-glucopyranosyloxy)-6-hydroxybenzoate | Generator | 2-(2-O,3-O,4-O,6-O-Tetraacetyl-b-D-glucopyranosyloxy)-6-hydroxybenzoic acid | Generator | 2-(2-O,3-O,4-O,6-O-Tetraacetyl-beta-D-glucopyranosyloxy)-6-hydroxybenzoate | Generator | 2-(2-O,3-O,4-O,6-O-Tetraacetyl-β-D-glucopyranosyloxy)-6-hydroxybenzoate | Generator | 2-(2-O,3-O,4-O,6-O-Tetraacetyl-β-D-glucopyranosyloxy)-6-hydroxybenzoic acid | Generator |
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Chemical Formula | C21H24O13 |
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Average Mass | 484.4100 Da |
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Monoisotopic Mass | 484.12169 Da |
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IUPAC Name | 2-hydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoic acid |
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Traditional Name | 2-hydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@H]1O[C@@H](OC2=CC=CC(O)=C2C(O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C21H24O13/c1-9(22)29-8-15-17(30-10(2)23)18(31-11(3)24)19(32-12(4)25)21(34-15)33-14-7-5-6-13(26)16(14)20(27)28/h5-7,15,17-19,21,26H,8H2,1-4H3,(H,27,28)/t15-,17-,18+,19-,21-/m1/s1 |
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InChI Key | BSEQJUGTPXAVKX-PEVLUNPASA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Hydroxybenzoic acid
- Salicylic acid or derivatives
- Salicylic acid
- Benzoic acid or derivatives
- Benzoic acid
- Phenoxy compound
- Benzoyl
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Sugar acid
- Oxane
- Benzenoid
- Monosaccharide
- Monocyclic benzene moiety
- Vinylogous acid
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- 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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