Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:51:18 UTC |
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Updated at | 2022-09-12 16:51:18 UTC |
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NP-MRD ID | NP0330979 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-2-[(1r,3ar,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propane-1,2-diol |
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Description | (2s)-2-[(1r,3ar,5ar,5br,7ar,9r,11ar,11br,13ar,13bs)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-1-yl]propane-1,2-diol is found in Boswellia sacra. Based on a literature review very few articles have been published on (2S)-2-[(1R,2R,5R,8R,9S,10R,13R,14R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-8-yl]propane-1,2-diol. |
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Structure | C[C@@](O)(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 InChI=1S/C30H52O3/c1-25(2)21-11-15-29(6)22(27(21,4)14-12-23(25)32)9-8-19-24-20(30(7,33)18-31)10-13-26(24,3)16-17-28(19,29)5/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22-,23-,24+,26-,27+,28-,29-,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H52O3 |
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Average Mass | 460.7430 Da |
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Monoisotopic Mass | 460.39165 Da |
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IUPAC Name | (2S)-2-[(1R,2R,5R,8R,9S,10R,13R,14R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]propane-1,2-diol |
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Traditional Name | (2S)-2-[(1R,2R,5R,8R,9S,10R,13R,14R,17R,19R)-17-hydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]propane-1,2-diol |
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CAS Registry Number | Not Available |
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SMILES | C[C@@](O)(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 |
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InChI Identifier | InChI=1S/C30H52O3/c1-25(2)21-11-15-29(6)22(27(21,4)14-12-23(25)32)9-8-19-24-20(30(7,33)18-31)10-13-26(24,3)16-17-28(19,29)5/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22-,23-,24+,26-,27+,28-,29-,30-/m1/s1 |
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InChI Key | GOASBXPFRRKRON-SBZHYFMGSA-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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Classification | Not classified |
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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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