Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 15:05:52 UTC |
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Updated at | 2022-09-03 15:05:52 UTC |
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NP-MRD ID | NP0177283 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6-{6-hydroxy-7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl}-5-methyloxan-2-yl)acetic acid |
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Description | 2-[6-(6-Hydroxy-6-{[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]methyl}hepta-2,4-dien-2-yl)-5-methyloxan-2-yl]acetic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 2-[6-(6-Hydroxy-6-{[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]methyl}hepta-2,4-dien-2-yl)-5-methyloxan-2-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(C(C)O)C(C)C1OC1(C)CC(C)(O)C=CC=C(C)C1OC(CC(O)=O)CCC1C InChI=1S/C25H42O7/c1-15(21-16(2)10-11-19(31-21)13-20(27)28)9-8-12-24(5,29)14-25(6)23(32-25)17(3)22(30-7)18(4)26/h8-9,12,16-19,21-23,26,29H,10-11,13-14H2,1-7H3,(H,27,28) |
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Synonyms | Value | Source |
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2-[6-(6-Hydroxy-6-{[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]methyl}hepta-2,4-dien-2-yl)-5-methyloxan-2-yl]acetate | Generator |
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Chemical Formula | C25H42O7 |
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Average Mass | 454.6040 Da |
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Monoisotopic Mass | 454.29305 Da |
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IUPAC Name | 2-(6-{6-hydroxy-7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl}-5-methyloxan-2-yl)acetic acid |
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Traditional Name | (6-{6-hydroxy-7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl}-5-methyloxan-2-yl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(C(C)O)C(C)C1OC1(C)CC(C)(O)C=CC=C(C)C1OC(CC(O)=O)CCC1C |
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InChI Identifier | InChI=1S/C25H42O7/c1-15(21-16(2)10-11-19(31-21)13-20(27)28)9-8-12-24(5,29)14-25(6)23(32-25)17(3)22(30-7)18(4)26/h8-9,12,16-19,21-23,26,29H,10-11,13-14H2,1-7H3,(H,27,28) |
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InChI Key | XEYORTHFOCCWON-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Diterpenoid
- Oxane
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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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