| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:40:25 UTC |
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| Updated at | 2021-07-15 17:23:39 UTC |
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| NP-MRD ID | NP0016776 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Spirograterpene A |
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| Provided By | NPAtlas |
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| Description | Spirograterpene A is found in Penicillium and Penicillium granulatum. Spirograterpene A was first documented in 2017 (PMID: 28692272). Based on a literature review very few articles have been published on Spirograterpene A (PMID: 34094343). |
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| Structure | [H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C3=C(C([H])([H])C([H])([H])[C@]33[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3([H])C([H])([H])[H])[C@]12[H] InChI=1S/C20H30O3/c1-11-9-15(21)12(2)20(11)6-5-13-14(20)10-18(3)7-8-19(4,16(13)18)17(22)23/h11-12,15-16,21H,5-10H2,1-4H3,(H,22,23)/t11-,12+,15-,16+,18-,19+,20-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1R,1'r,2R,3R,5R,8'r,11's)-3-Hydroxy-2,5,8',11'-tetramethylspiro[cyclopentane-1,5'-tricyclo[6.3.0.0,]undecan]-2'(6')-ene-11'-carboxylate | Generator |
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| Chemical Formula | C20H30O3 |
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| Average Mass | 318.4570 Da |
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| Monoisotopic Mass | 318.21949 Da |
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| IUPAC Name | (1R,1'R,2R,3R,5R,8'R,11'S)-3-hydroxy-2,5,8',11'-tetramethylspiro[cyclopentane-1,5'-tricyclo[6.3.0.0^{2,6}]undecan]-2'(6')-ene-11'-carboxylic acid |
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| Traditional Name | (1R,1'R,2R,3R,5R,8'R,11'S)-3-hydroxy-2,5,8',11'-tetramethylspiro[cyclopentane-1,5'-tricyclo[6.3.0.0^{2,6}]undecan]-2'(6')-ene-11'-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1C[C@@H](O)[C@H](C)[C@@]11CCC2=C1C[C@@]1(C)CC[C@@](C)([C@@H]21)C(O)=O |
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| InChI Identifier | InChI=1S/C20H30O3/c1-11-9-15(21)12(2)20(11)6-5-13-14(20)10-18(3)7-8-19(4,16(13)18)17(22)23/h11-12,15-16,21H,5-10H2,1-4H3,(H,22,23)/t11-,12+,15-,16+,18-,19+,20-/m1/s1 |
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| InChI Key | IXEKUSSTAAFIKN-FKBRWOSRSA-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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| 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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