Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 01:31:42 UTC |
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Updated at | 2022-09-08 01:31:42 UTC |
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NP-MRD ID | NP0259600 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate |
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Description | Methyl 2-[(1S,2S,4aR,5R,8R,8aS)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-2-yl]prop-2-enoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate is found in Ixeris repens. Based on a literature review very few articles have been published on methyl 2-[(1S,2S,4aR,5R,8R,8aS)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-2-yl]prop-2-enoate. |
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Structure | COC(=O)C(=C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]1O)OC(=O)[C@H](O)CC1=CC=C(O)C=C1 InChI=1S/C31H44O13/c1-15(28(39)41-3)19-10-11-31(2)22(44-29(40)20(34)12-16-4-7-18(33)8-5-16)9-6-17(23(31)24(19)35)14-42-30-27(38)26(37)25(36)21(13-32)43-30/h4-5,7-8,17,19-27,30,32-38H,1,6,9-14H2,2-3H3/t17-,19-,20+,21+,22+,23+,24-,25+,26-,27+,30+,31-/m0/s1 |
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Synonyms | Value | Source |
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Methyl 2-[(1S,2S,4ar,5R,8R,8as)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-2-yl]prop-2-enoic acid | Generator |
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Chemical Formula | C31H44O13 |
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Average Mass | 624.6800 Da |
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Monoisotopic Mass | 624.27819 Da |
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IUPAC Name | methyl 2-[(1S,2S,4aR,5R,8R,8aS)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-2-yl]prop-2-enoate |
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Traditional Name | methyl 2-[(1S,2S,4aR,5R,8R,8aS)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1H-naphthalen-2-yl]prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(=C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]1O)OC(=O)[C@H](O)CC1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C31H44O13/c1-15(28(39)41-3)19-10-11-31(2)22(44-29(40)20(34)12-16-4-7-18(33)8-5-16)9-6-17(23(31)24(19)35)14-42-30-27(38)26(37)25(36)21(13-32)43-30/h4-5,7-8,17,19-27,30,32-38H,1,6,9-14H2,2-3H3/t17-,19-,20+,21+,22+,23+,24-,25+,26-,27+,30+,31-/m0/s1 |
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InChI Key | CHYGFGCTCNTFCJ-BYJQNIQNSA-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Sesquiterpenoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Monosaccharide
- Fatty acyl
- Oxane
- Benzenoid
- Enoate ester
- Methyl ester
- Alpha,beta-unsaturated carboxylic ester
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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