Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 01:17:10 UTC |
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Updated at | 2022-04-29 01:17:10 UTC |
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NP-MRD ID | NP0080232 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (-)-Dalmaisiose L |
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Description | (2S,3S,4R,5R)-4-hydroxy-2-{[(2R,3R,4S,5R,6R)-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate 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. (-)-Dalmaisiose L is found in Polygala dalmaisiana. Based on a literature review very few articles have been published on (2S,3S,4R,5R)-4-hydroxy-2-{[(2R,3R,4S,5R,6R)-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate. |
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Structure | COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@]4(COC(=O)\C=C\C5=CC=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)C4=CC=CC=C4)O[C@H](CO)[C@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1 InChI=1S/C60H68O30/c1-78-36-22-30(10-17-34(36)65)13-20-42(67)80-27-41-46(71)49(74)51(76)58(84-41)86-53-52(85-44(69)21-14-31-11-18-35(66)37(23-31)79-2)40(26-63)83-59(54(53)87-57-50(75)48(73)45(70)38(24-61)82-57)90-60(28-81-43(68)19-12-29-8-15-33(64)16-9-29)55(47(72)39(25-62)89-60)88-56(77)32-6-4-3-5-7-32/h3-23,38-41,45-55,57-59,61-66,70-76H,24-28H2,1-2H3/b19-12+,20-13+,21-14+/t38-,39-,40-,41-,45-,46-,47-,48+,49+,50-,51-,52-,53+,54-,55+,57-,58+,59-,60+/m1/s1 |
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Synonyms | Value | Source |
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(2S,3S,4R,5R)-4-Hydroxy-2-{[(2R,3R,4S,5R,6R)-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoic acid | Generator |
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Chemical Formula | C60H68O30 |
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Average Mass | 1269.1740 Da |
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Monoisotopic Mass | 1268.37954 Da |
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IUPAC Name | (2S,3S,4R,5R)-4-hydroxy-2-{[(2R,3R,4S,5R,6R)-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate |
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Traditional Name | (2S,3S,4R,5R)-4-hydroxy-2-{[(2R,3R,4S,5R,6R)-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@]4(COC(=O)\C=C\C5=CC=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)C4=CC=CC=C4)O[C@H](CO)[C@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1 |
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InChI Identifier | InChI=1S/C60H68O30/c1-78-36-22-30(10-17-34(36)65)13-20-42(67)80-27-41-46(71)49(74)51(76)58(84-41)86-53-52(85-44(69)21-14-31-11-18-35(66)37(23-31)79-2)40(26-63)83-59(54(53)87-57-50(75)48(73)45(70)38(24-61)82-57)90-60(28-81-43(68)19-12-29-8-15-33(64)16-9-29)55(47(72)39(25-62)89-60)88-56(77)32-6-4-3-5-7-32/h3-23,38-41,45-55,57-59,61-66,70-76H,24-28H2,1-2H3/b19-12+,20-13+,21-14+/t38-,39-,40-,41-,45-,46-,47-,48+,49+,50-,51-,52-,53+,54-,55+,57-,58+,59-,60+/m1/s1 |
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InChI Key | GHVLMMXLLJQWQX-FNBADINHSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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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
- Tetracarboxylic acid or derivatives
- Coumaric acid ester
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- C-glycosyl compound
- Methoxyphenol
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Methoxybenzene
- Styrene
- Phenol ether
- Benzoyl
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Phenol
- Fatty acid ester
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- 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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