Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 23:30:14 UTC |
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Updated at | 2022-09-05 23:30:14 UTC |
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NP-MRD ID | NP0221825 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,3s,7s,9r)-10-phenyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.3.1.0²,⁷]trideca-5,10-diene-6-carboxylic acid |
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Description | CHEBI:69638 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. (1r,2s,3s,7s,9r)-10-phenyl-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.3.1.0²,⁷]trideca-5,10-diene-6-carboxylic acid is found in Lonicera japonica. Based on a literature review very few articles have been published on CHEBI:69638. |
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Structure | OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@@H]4C[C@@H](OC=C4C4=CC=CC=C4)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H28O10/c25-8-17-19(26)20(27)21(28)24(33-17)34-23-18-13(15(10-32-23)22(29)30)6-12-7-16(18)31-9-14(12)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-21,23-28H,6-8H2,(H,29,30)/t12-,13-,16-,17-,18+,19-,20+,21-,23+,24+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H28O10 |
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Average Mass | 476.4780 Da |
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Monoisotopic Mass | 476.16825 Da |
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IUPAC Name | (1R,2S,3S,7S,9R)-10-phenyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.3.1.0^{2,7}]trideca-5,10-diene-6-carboxylic acid |
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Traditional Name | (1R,2S,3S,7S,9R)-10-phenyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.3.1.0^{2,7}]trideca-5,10-diene-6-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@@H]4C[C@@H](OC=C4C4=CC=CC=C4)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C24H28O10/c25-8-17-19(26)20(27)21(28)24(33-17)34-23-18-13(15(10-32-23)22(29)30)6-12-7-16(18)31-9-14(12)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-21,23-28H,6-8H2,(H,29,30)/t12-,13-,16-,17-,18+,19-,20+,21-,23+,24+/m1/s1 |
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InChI Key | SCTDPJFVWAWKPB-JBKQMOEBSA-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 | - Hexose monosaccharide
- O-glycosyl compound
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Benzenoid
- Vinylogous ester
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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