Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 23:32:51 UTC |
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Updated at | 2022-04-28 23:32:51 UTC |
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NP-MRD ID | NP0078474 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (-)-Garsubellin D |
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Description | (1S,4R,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.0²,⁶]Dodec-2(6)-ene-7,12-dione belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. (-)-Garsubellin D is found in Garcinia subelliptica. Based on a literature review very few articles have been published on (1S,4R,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.0²,⁶]Dodec-2(6)-ene-7,12-dione. |
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Structure | CC(C)C(=O)[C@]12C(=O)C3=C(O[C@H](C3)C(C)(C)O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(14-13-18(3)4)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)23(31)19(5)6/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22-,29+,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H44O5 |
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Average Mass | 484.6770 Da |
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Monoisotopic Mass | 484.31887 Da |
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IUPAC Name | (1S,4R,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.0^{2,6}]dodec-2(6)-ene-7,12-dione |
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Traditional Name | (1S,4R,8S,10R)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-en-1-yl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.0^{2,6}]dodec-2(6)-ene-7,12-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)[C@]12C(=O)C3=C(O[C@H](C3)C(C)(C)O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O |
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InChI Identifier | InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(14-13-18(3)4)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)23(31)19(5)6/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22-,29+,30-/m1/s1 |
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InChI Key | MESHGQQXCNDCKR-QZCUNMBESA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. |
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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 | Monoterpenoids |
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Direct Parent | Monoterpenoids |
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Alternative Parents | |
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Substituents | - Monoterpenoid
- Cyclohexenone
- Vinylogous ester
- Tertiary alcohol
- Dihydrofuran
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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