Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 21:03:26 UTC |
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Updated at | 2022-04-28 21:03:26 UTC |
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NP-MRD ID | NP0075830 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Tenuifoliose H |
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Description | (2S,3R,4R,5S)-2-{[(2R,3S,4S,5R,6S)-4-{[(2R,3R,4S,5S,6S)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-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. Tenuifoliose H is found in Polygala amarella and Polygala tenuifolia Willd. . Based on a literature review very few articles have been published on (2S,3R,4R,5S)-2-{[(2R,3S,4S,5R,6S)-4-{[(2R,3R,4S,5S,6S)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate. |
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Structure | CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@@H](CO)[C@@H](O)[C@H]3OC(=O)C3=CC=CC=C3)O[C@@H](COC(C)=O)[C@H]2OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1OC(C)=O InChI=1S/C61H74O34/c1-27(65)81-24-38-50(84-29(3)67)52(90-57-47(77)45(75)42(72)35(21-62)85-57)49(79)59(87-38)91-53-51(89-41(71)20-14-31-11-17-34(69)18-12-31)39(25-82-28(2)66)88-60(54(53)92-58-48(78)46(76)43(73)36(22-63)86-58)95-61(26-83-40(70)19-13-30-9-15-33(68)16-10-30)55(44(74)37(23-64)94-61)93-56(80)32-7-5-4-6-8-32/h4-20,35-39,42-55,57-60,62-64,68-69,72-79H,21-26H2,1-3H3/b19-13+,20-14+/t35-,36+,37+,38+,39+,42+,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55-,57+,58+,59-,60-,61+/m1/s1 |
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Synonyms | Value | Source |
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(2S,3R,4R,5S)-2-{[(2R,3S,4S,5R,6S)-4-{[(2R,3R,4S,5S,6S)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoic acid | Generator |
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Chemical Formula | C61H74O34 |
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Average Mass | 1351.2290 Da |
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Monoisotopic Mass | 1350.40615 Da |
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IUPAC Name | (2S,3R,4R,5S)-2-{[(2R,3S,4S,5R,6S)-4-{[(2R,3R,4S,5S,6S)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate |
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Traditional Name | (2S,3R,4R,5S)-2-{[(2R,3S,4S,5R,6S)-4-{[(2R,3R,4S,5S,6S)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-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 | CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@@H](CO)[C@@H](O)[C@H]3OC(=O)C3=CC=CC=C3)O[C@@H](COC(C)=O)[C@H]2OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C61H74O34/c1-27(65)81-24-38-50(84-29(3)67)52(90-57-47(77)45(75)42(72)35(21-62)85-57)49(79)59(87-38)91-53-51(89-41(71)20-14-31-11-17-34(69)18-12-31)39(25-82-28(2)66)88-60(54(53)92-58-48(78)46(76)43(73)36(22-63)86-58)95-61(26-83-40(70)19-13-30-9-15-33(68)16-10-30)55(44(74)37(23-64)94-61)93-56(80)32-7-5-4-6-8-32/h4-20,35-39,42-55,57-60,62-64,68-69,72-79H,21-26H2,1-3H3/b19-13+,20-14+/t35-,36+,37+,38+,39+,42+,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55-,57+,58+,59-,60-,61+/m1/s1 |
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InChI Key | XIFPYQUNAMJPOH-RTXITLDNSA-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 |
| 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
- Hexacarboxylic 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
- Benzoate ester
- Benzoic acid or derivatives
- Styrene
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Phenol
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- 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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