Record Information |
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Version | 1.0 |
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Created at | 2022-06-29 19:39:52 UTC |
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Updated at | 2022-06-29 19:39:52 UTC |
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NP-MRD ID | NP0139112 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Antiarol rutinoside |
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Description | Antiarol rutinoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Antiarol rutinoside is found in Acer nikoense, Bruguiera rhynchopetala, Celastrus orbiculatus, Dracaena angustifolia and Miliusa balansae. Antiarol rutinoside is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1OC InChI=1S/C21H32O13/c1-8-13(22)15(24)17(26)20(32-8)31-7-12-14(23)16(25)18(27)21(34-12)33-9-5-10(28-2)19(30-4)11(6-9)29-3/h5-6,8,12-18,20-27H,7H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H32O13 |
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Average Mass | 492.4740 Da |
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Monoisotopic Mass | 492.18429 Da |
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IUPAC Name | 2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol |
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Traditional Name | 2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1OC |
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InChI Identifier | InChI=1S/C21H32O13/c1-8-13(22)15(24)17(26)20(32-8)31-7-12-14(23)16(25)18(27)21(34-12)33-9-5-10(28-2)19(30-4)11(6-9)29-3/h5-6,8,12-18,20-27H,7H2,1-4H3 |
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InChI Key | FNPXSSIBZAQOBP-UHFFFAOYSA-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Disaccharide
- O-glycosyl compound
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Polyol
- Ether
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Hydrocarbon derivative
- 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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