Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 10:44:58 UTC |
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Updated at | 2022-09-08 10:44:59 UTC |
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NP-MRD ID | NP0266410 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[7-hydroxy-4-(5-hydroxy-3-methylpent-3-en-1-yl)-4a,8,8-trimethyl-3-methylidene-hexahydro-1h-naphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | 2-{[7-Hydroxy-4-(5-hydroxy-3-methylpent-3-en-1-yl)-4a,8,8-trimethyl-3-methylidene-decahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 2-{[7-hydroxy-4-(5-hydroxy-3-methylpent-3-en-1-yl)-4a,8,8-trimethyl-3-methylidene-hexahydro-1h-naphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Acanthospermum hispidum. 2-{[7-Hydroxy-4-(5-hydroxy-3-methylpent-3-en-1-yl)-4a,8,8-trimethyl-3-methylidene-decahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC1C(=C)C(CC2C(C)(C)C(O)CCC12C)OC1OC(CO)C(O)C(O)C1O)=CCO InChI=1S/C26H44O8/c1-14(9-11-27)6-7-16-15(2)17(12-19-25(3,4)20(29)8-10-26(16,19)5)33-24-23(32)22(31)21(30)18(13-28)34-24/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H44O8 |
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Average Mass | 484.6300 Da |
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Monoisotopic Mass | 484.30362 Da |
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IUPAC Name | 2-{[7-hydroxy-4-(5-hydroxy-3-methylpent-3-en-1-yl)-4a,8,8-trimethyl-3-methylidene-decahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-{[7-hydroxy-4-(5-hydroxy-3-methylpent-3-en-1-yl)-4a,8,8-trimethyl-3-methylidene-hexahydro-1H-naphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC1C(=C)C(CC2C(C)(C)C(O)CCC12C)OC1OC(CO)C(O)C(O)C1O)=CCO |
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InChI Identifier | InChI=1S/C26H44O8/c1-14(9-11-27)6-7-16-15(2)17(12-19-25(3,4)20(29)8-10-26(16,19)5)33-24-23(32)22(31)21(30)18(13-28)34-24/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3 |
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InChI Key | JECOCDKQCZSANH-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 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
- Labdane diterpenoid
- Diterpenoid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Fatty alcohol
- Fatty acyl
- Oxane
- Monosaccharide
- Cyclic alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Polyol
- Oxacycle
- Acetal
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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