Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 04:07:30 UTC |
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Updated at | 2022-09-10 04:07:30 UTC |
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NP-MRD ID | NP0295234 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,6a,7-trihydroxy-4,4,8,11b-tetramethyl-1h,2h,3h,4ah,5h,6h,7h,10ah,11h,11ah-phenanthro[3,2-b]furan-9-one |
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Description | 5,10,11-Trihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadec-12-en-14-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3,6a,7-trihydroxy-4,4,8,11b-tetramethyl-1h,2h,3h,4ah,5h,6h,7h,10ah,11h,11ah-phenanthro[3,2-b]furan-9-one is found in Suregada multiflora. 5,10,11-Trihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadec-12-en-14-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=C2C(CC3C4(C)CCC(O)C(C)(C)C4CCC3(O)C2O)OC1=O InChI=1S/C20H30O5/c1-10-15-11(25-17(10)23)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13,24)16(15)22/h11-14,16,21-22,24H,5-9H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O5 |
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Average Mass | 350.4550 Da |
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Monoisotopic Mass | 350.20932 Da |
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IUPAC Name | 5,10,11-trihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadec-12-en-14-one |
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Traditional Name | 5,10,11-trihydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadec-12-en-14-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=C2C(CC3C4(C)CCC(O)C(C)(C)C4CCC3(O)C2O)OC1=O |
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InChI Identifier | InChI=1S/C20H30O5/c1-10-15-11(25-17(10)23)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13,24)16(15)22/h11-14,16,21-22,24H,5-9H2,1-4H3 |
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InChI Key | HCVBKGBJSGCCTM-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 lactones. These are diterpenoids containing a lactone moiety. |
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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 lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Abietane diterpenoid
- Diterpenoid
- Naphthofuran
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Tertiary alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Polyol
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- 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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