Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 14:00:00 UTC |
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Updated at | 2022-09-10 14:00:01 UTC |
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NP-MRD ID | NP0301191 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate |
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Description | 3-O-[4-Hydroxy-trans-cinnamoyl]-beta-D-fructofuranosyl 2-O,3-O,4-O,6-O-tetraacetyl alpha-D-glucopyranoside belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Prunus padus. Based on a literature review very few articles have been published on 3-O-[4-Hydroxy-trans-cinnamoyl]-beta-D-fructofuranosyl 2-O,3-O,4-O,6-O-tetraacetyl alpha-D-glucopyranoside. |
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Structure | CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O InChI=1S/C29H36O17/c1-14(32)39-12-21-24(40-15(2)33)25(41-16(3)34)26(42-17(4)35)28(43-21)46-29(13-31)27(23(38)20(11-30)45-29)44-22(37)10-7-18-5-8-19(36)9-6-18/h5-10,20-21,23-28,30-31,36,38H,11-13H2,1-4H3/b10-7+/t20-,21-,23-,24-,25+,26-,27+,28-,29+/m1/s1 |
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Synonyms | Value | Source |
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3-O-[4-Hydroxy-trans-cinnamoyl]-b-D-fructofuranosyl 2-O,3-O,4-O,6-O-tetraacetyl a-D-glucopyranoside | Generator | 3-O-[4-Hydroxy-trans-cinnamoyl]-β-D-fructofuranosyl 2-O,3-O,4-O,6-O-tetraacetyl α-D-glucopyranoside | Generator |
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Chemical Formula | C29H36O17 |
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Average Mass | 656.5900 Da |
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Monoisotopic Mass | 656.19525 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C29H36O17/c1-14(32)39-12-21-24(40-15(2)33)25(41-16(3)34)26(42-17(4)35)28(43-21)46-29(13-31)27(23(38)20(11-30)45-29)44-22(37)10-7-18-5-8-19(36)9-6-18/h5-10,20-21,23-28,30-31,36,38H,11-13H2,1-4H3/b10-7+/t20-,21-,23-,24-,25+,26-,27+,28-,29+/m1/s1 |
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InChI Key | LGQLHZODXDTPIE-SZPJFCLSSA-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
- Coumaric acid ester
- Hydroxycinnamic acid or derivatives
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- O-glycosyl compound
- C-glycosyl compound
- Glycosyl compound
- Disaccharide
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Ketal
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Primary alcohol
- 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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