| Record Information |
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| Version | 2.0 |
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| Created at | 2022-11-16 21:40:08 UTC |
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| Updated at | 2024-09-03 04:15:32 UTC |
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| NP-MRD ID | NP0331133 |
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| Natural Product DOI | https://doi.org/10.57994/0300 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Spironostoic Acid |
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| Description | Spironostoic Acid was first documented in 2022 (PMID: 35142496). |
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| Structure | [H][C@@](C)(C(O)=O)[C@]1([H])CC[C@]2(C1)[C@@H](C)CC(=O)C=C2C InChI=1S/C15H22O3/c1-9-6-13(16)7-10(2)15(9)5-4-12(8-15)11(3)14(17)18/h6,10-12H,4-5,7-8H2,1-3H3,(H,17,18)/t10-,11-,12+,15+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H22O3 |
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| Average Mass | 250.3380 Da |
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| Monoisotopic Mass | 250.15689 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](C)(C(O)=O)[C@]1([H])CC[C@]2(C1)[C@@H](C)CC(=O)C=C2C |
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| InChI Identifier | InChI=1S/C15H22O3/c1-9-6-13(16)7-10(2)15(9)5-4-12(8-15)11(3)14(17)18/h6,10-12H,4-5,7-8H2,1-3H3,(H,17,18)/t10-,11-,12+,15+/m0/s1 |
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| InChI Key | SABXXOBLGYAFAZ-UUIJZJDISA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D_TOCSY NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D_TOCSY NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D_TOCSY NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D_TOCSY NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D_TOCSY NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D_TOCSY NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | philipwi@hawaii.edu | Not Available | Not Available | 2024-05-12 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Calothrix sp. R-3-1 | | |
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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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