Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 06:03:12 UTC |
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Updated at | 2022-09-05 06:03:12 UTC |
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NP-MRD ID | NP0208869 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{3-hydroxy-2,6-dimethyl-4-[(2r)-2-methylbutanoyl]-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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Description | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{3-hydroxy-2,6-dimethyl-4-[(2r)-2-methylbutanoyl]-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is found in Kunzea ambigua. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate. |
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Structure | CC[C@@H](C)C(=O)C1=C(O)C(C)=C(O[C@@H]2O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)C(C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C32H42O18/c1-5-10(2)19(36)18-20(37)11(3)28(12(4)29(18)50-31-26(43)24(41)22(39)16(8-33)47-31)49-32-27(44)25(42)23(40)17(48-32)9-46-30(45)13-6-14(34)21(38)15(35)7-13/h6-7,10,16-17,22-27,31-35,37-44H,5,8-9H2,1-4H3/t10-,16-,17-,22-,23-,24+,25+,26-,27-,31+,32+/m1/s1 |
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Synonyms | Value | Source |
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[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C32H42O18 |
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Average Mass | 714.6700 Da |
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Monoisotopic Mass | 714.23711 Da |
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IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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Traditional Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)C1=C(O)C(C)=C(O[C@@H]2O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)C(C)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C32H42O18/c1-5-10(2)19(36)18-20(37)11(3)28(12(4)29(18)50-31-26(43)24(41)22(39)16(8-33)47-31)49-32-27(44)25(42)23(40)17(48-32)9-46-30(45)13-6-14(34)21(38)15(35)7-13/h6-7,10,16-17,22-27,31-35,37-44H,5,8-9H2,1-4H3/t10-,16-,17-,22-,23-,24+,25+,26-,27-,31+,32+/m1/s1 |
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InChI Key | IJMKNHUJARMFBZ-UXEFGKRJSA-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Alkyl-phenylketone
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- O-glycosyl compound
- Butyrophenone
- Benzoate ester
- Phenylketone
- Xylenol
- Pyrogallol derivative
- Phenylpropane
- Benzoic acid or derivatives
- Benzenetriol
- Phenoxy compound
- M-xylene
- Xylene
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- P-cresol
- O-cresol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Vinylogous acid
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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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