Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 01:16:49 UTC |
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Updated at | 2022-04-29 01:16:49 UTC |
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NP-MRD ID | NP0080226 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (-)-Dalmaisiose F |
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Description | (2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2Z)-3-(4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)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 F is found in Polygala dalmaisiana. Based on a literature review very few articles have been published on (2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2Z)-3-(4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)oxolan-3-yl benzoate. |
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Structure | COC1=C(O)C=CC(\C=C\C(=O)OC[C@@]2(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(=O)\C=C/C4=CC=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)C=C4)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C2=CC=CC=C2)=C1 InChI=1S/C58H72O32/c1-25-39(66)43(70)46(73)54(80-25)81-30-14-9-27(10-15-30)12-18-38(65)85-49-36(23-78-26(2)62)84-57(51(87-56-48(75)45(72)41(68)34(21-60)83-56)50(49)86-55-47(74)44(71)40(67)33(20-59)82-55)90-58(24-79-37(64)17-13-28-11-16-31(63)32(19-28)77-3)52(42(69)35(22-61)89-58)88-53(76)29-7-5-4-6-8-29/h4-19,25,33-36,39-52,54-57,59-61,63,66-75H,20-24H2,1-3H3/b17-13+,18-12-/t25-,33+,34-,35+,36+,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50-,51+,52-,54-,55-,56-,57+,58-/m0/s1 |
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Synonyms | Value | Source |
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(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2Z)-3-(4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)oxolan-3-yl benzoic acid | Generator |
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Chemical Formula | C58H72O32 |
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Average Mass | 1281.1820 Da |
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Monoisotopic Mass | 1280.40067 Da |
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IUPAC Name | (2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2Z)-3-(4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)oxolan-3-yl benzoate |
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Traditional Name | (2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2Z)-3-(4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-5-(hydroxymethyl)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@@]2(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(=O)\C=C/C4=CC=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)C=C4)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C2=CC=CC=C2)=C1 |
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InChI Identifier | InChI=1S/C58H72O32/c1-25-39(66)43(70)46(73)54(80-25)81-30-14-9-27(10-15-30)12-18-38(65)85-49-36(23-78-26(2)62)84-57(51(87-56-48(75)45(72)41(68)34(21-60)83-56)50(49)86-55-47(74)44(71)40(67)33(20-59)82-55)90-58(24-79-37(64)17-13-28-11-16-31(63)32(19-28)77-3)52(42(69)35(22-61)89-58)88-53(76)29-7-5-4-6-8-29/h4-19,25,33-36,39-52,54-57,59-61,63,66-75H,20-24H2,1-3H3/b17-13+,18-12-/t25-,33+,34-,35+,36+,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50-,51+,52-,54-,55-,56-,57+,58-/m0/s1 |
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InChI Key | GLDXDBQXOCJVQC-KNJJVCEBSA-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
- Phenolic glycoside
- Tetracarboxylic acid or derivatives
- 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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