Record Information |
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Version | 1.0 |
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Created at | 2021-11-12 23:48:58 UTC |
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Updated at | 2021-11-26 17:45:12 UTC |
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NP-MRD ID | NP0044079 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Rossicaside H |
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Description | [(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)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. It was first documented in 2013 (PMID: 23313269). Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate. |
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Structure | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@@H](OC\C=C\C3=CC=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C36H46O18/c1-17-32(53-36-29(45)27(43)25(41)22(15-37)51-36)28(44)30(46)35(50-17)54-33-26(42)23(16-49-24(40)13-8-19-6-11-21(39)12-7-19)52-34(31(33)47)48-14-2-3-18-4-9-20(38)10-5-18/h2-13,17,22-23,25-39,41-47H,14-16H2,1H3/b3-2+,13-8+/t17-,22+,23+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-/m0/s1 |
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Synonyms | Value | Source |
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[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C36H46O18 |
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Average Mass | 766.7460 Da |
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Monoisotopic Mass | 766.26841 Da |
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IUPAC Name | [(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | [(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@@H](OC\C=C\C3=CC=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C36H46O18/c1-17-32(53-36-29(45)27(43)25(41)22(15-37)51-36)28(44)30(46)35(50-17)54-33-26(42)23(16-49-24(40)13-8-19-6-11-21(39)12-7-19)52-34(31(33)47)48-14-2-3-18-4-9-20(38)10-5-18/h2-13,17,22-23,25-39,41-47H,14-16H2,1H3/b3-2+,13-8+/t17-,22+,23+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-/m0/s1 |
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InChI Key | MEAKUDVTXSHNNH-HHJYUMOLSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Boschniakia B. rossica |
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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
- Fatty acyl glycoside
- Coumaric acid ester
- Alkyl glycoside
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Oxane
- Benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- Carbonyl group
- 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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