Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 00:28:59 UTC |
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Updated at | 2022-09-11 00:29:00 UTC |
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NP-MRD ID | NP0307387 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-({3,4-dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyloxan-3-yl 2-methylbut-2-enoate |
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Description | 4-({3,4-Dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-2-methyloxan-3-yl 2-methylbut-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. 4-({3,4-dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyloxan-3-yl 2-methylbut-2-enoate is found in Melampodium divaricatum. 4-({3,4-Dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-2-methyloxan-3-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC=C(C)C(=O)OC1C(C)OC(OC2=C(O)C(C)=CC=C2C(C)C)C(O)C1OC1OC(C)C(OC(=O)CC(C)C)C(O)C1O InChI=1S/C32H48O12/c1-10-16(6)30(38)42-27-19(9)40-32(43-28-20(15(4)5)12-11-17(7)22(28)34)25(37)29(27)44-31-24(36)23(35)26(18(8)39-31)41-21(33)13-14(2)3/h10-12,14-15,18-19,23-27,29,31-32,34-37H,13H2,1-9H3 |
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Synonyms | Value | Source |
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4-({3,4-dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-2-methyloxan-3-yl 2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C32H48O12 |
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Average Mass | 624.7240 Da |
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Monoisotopic Mass | 624.31458 Da |
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IUPAC Name | 4-({3,4-dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-hydroxy-3-methyl-6-(propan-2-yl)phenoxy]-2-methyloxan-3-yl 2-methylbut-2-enoate |
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Traditional Name | 4-({3,4-dihydroxy-6-methyl-5-[(3-methylbutanoyl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(2-hydroxy-6-isopropyl-3-methylphenoxy)-2-methyloxan-3-yl 2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC=C(C)C(=O)OC1C(C)OC(OC2=C(O)C(C)=CC=C2C(C)C)C(O)C1OC1OC(C)C(OC(=O)CC(C)C)C(O)C1O |
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InChI Identifier | InChI=1S/C32H48O12/c1-10-16(6)30(38)42-27-19(9)40-32(43-28-20(15(4)5)12-11-17(7)22(28)34)25(37)29(27)44-31-24(36)23(35)26(18(8)39-31)41-21(33)13-14(2)3/h10-12,14-15,18-19,23-27,29,31-32,34-37H,13H2,1-9H3 |
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InChI Key | JBYZLNIETIQJIG-UHFFFAOYSA-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
- Phenolic glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- P-cymene
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Monoterpenoid
- Cumene
- Phenylpropane
- Phenol ether
- Phenoxy compound
- O-cresol
- Fatty acid ester
- Toluene
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Benzenoid
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- 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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