Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 11:55:25 UTC |
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Updated at | 2022-09-04 11:55:25 UTC |
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NP-MRD ID | NP0194291 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Description | {3-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. {3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Veronica thomsonii. {3-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(CCOC2OC(COC(=O)C=CC3=CC=C(O)C(OC)=C3)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C=C1O InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)41)9-10-52-37-34(58-36-32(49)30(47)27(44)23(14-39)55-36)33(57-35-31(48)29(46)26(43)22(13-38)54-35)28(45)24(56-37)15-53-25(42)8-5-16-3-6-18(40)21(12-16)51-2/h3-8,11-12,22-24,26-41,43-49H,9-10,13-15H2,1-2H3 |
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Synonyms | Value | Source |
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{3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C37H50O21 |
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Average Mass | 830.7860 Da |
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Monoisotopic Mass | 830.28446 Da |
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IUPAC Name | {3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | {3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CCOC2OC(COC(=O)C=CC3=CC=C(O)C(OC)=C3)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C=C1O |
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InChI Identifier | InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)41)9-10-52-37-34(58-36-32(49)30(47)27(44)23(14-39)55-36)33(57-35-31(48)29(46)26(43)22(13-38)54-35)28(45)24(56-37)15-53-25(42)8-5-16-3-6-18(40)21(12-16)51-2/h3-8,11-12,22-24,26-41,43-49H,9-10,13-15H2,1-2H3 |
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InChI Key | ABVGARAGGTXCEH-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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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 | Oligosaccharides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Methoxyphenol
- Tyrosol derivative
- Anisole
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Fatty acyl
- Monocyclic benzene moiety
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Acetal
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Polyol
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- 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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