Record Information |
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Version | 2.0 |
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Created at | 2024-10-15 20:45:20 UTC |
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Updated at | 2024-10-16 00:00:44 UTC |
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NP-MRD ID | NP0341888 |
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Natural Product DOI | https://doi.org/10.57994/3376 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6′,7′-didehydrointegric acid |
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Description | 6′,7′-didehydrointegric acid was first documented in 2023 (PMID: 36990291). Based on a literature review very few articles have been published on 6′,7′-didehydrointegric acid. |
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Structure | C\C=C\CC(C)\C=C(/C)C(=O)O[C@@H]1CC[C@H](C(O)=O)[C@@]2(C)C[C@@H](C(=C)C=O)C(=O)C=C12 InChI=1S/C25H32O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h6-7,11-12,14-15,18-19,22H,4,8-10,13H2,1-3,5H3,(H,28,29)/b7-6+,16-11+/t15?,18-,19+,22+,25+/m0/s1 |
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Synonyms | Value | Source |
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6′,7′-didehydrointegrate | Generator |
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Chemical Formula | C25H32O6 |
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Average Mass | 428.5250 Da |
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Monoisotopic Mass | 428.21989 Da |
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IUPAC Name | (1S,4R,7S,8aR)-4-{[(2E,6E)-2,4-dimethylocta-2,6-dienoyl]oxy}-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid |
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Traditional Name | (1S,4R,7S,8aR)-4-{[(2E,6E)-2,4-dimethylocta-2,6-dienoyl]oxy}-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\CC(C)\C=C(/C)C(=O)O[C@@H]1CC[C@H](C(O)=O)[C@@]2(C)C[C@@H](C(=C)C=O)C(=O)C=C12 |
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InChI Identifier | InChI=1S/C25H32O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h6-7,11-12,14-15,18-19,22H,4,8-10,13H2,1-3,5H3,(H,28,29)/b7-6+,16-11+/t15?,18-,19+,22+,25+/m0/s1 |
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InChI Key | WTJNUFVSLBRHBH-FLLZBFIPSA-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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1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | sanjeevan.chem@gmail.com | Uppsala University | Sanjeevan Rajendran | 2024-10-15 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600, CD3OD, simulated) | sanjeevan.chem@gmail.com | University of North Texas | Sanjeevan Rajendran | 2024-10-15 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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feejeensis | | |
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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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