Record Information |
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Version | 1.0 |
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Created at | 2023-10-05 16:08:17 UTC |
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Updated at | 2024-04-19 09:55:51 UTC |
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NP-MRD ID | NP0331921 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Aridacin C |
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Description | Not Available |
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Structure | [H][C@]12C(=C)CCC1=C(C)CC[C@]1([H])[C@@H](C)[C@H](O)C[C@]([H])([C@]21[H])C(O)(CO)C(O)=O InChI=1S/C20H30O5/c1-10-4-7-14-12(3)16(22)8-15(20(25,9-21)19(23)24)18(14)17-11(2)5-6-13(10)17/h12,14-18,21-22,25H,2,4-9H2,1,3H3,(H,23,24)/t12-,14-,15-,16-,17+,18-,20?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O5 |
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Average Mass | 350.4550 Da |
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Monoisotopic Mass | 350.20932 Da |
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IUPAC Name | 2-[(6aS,7R,8R,10R,10aS,10bS)-8-hydroxy-4,7-dimethyl-1-methylidene-1H,2H,3H,5H,6H,6aH,7H,8H,9H,10H,10aH,10bH-cyclohexa[e]azulen-10-yl]-2,3-dihydroxypropanoic acid |
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Traditional Name | 2-[(6aS,7R,8R,10R,10aS,10bS)-8-hydroxy-4,7-dimethyl-1-methylidene-2H,3H,5H,6H,6aH,7H,8H,9H,10H,10aH,10bH-cyclohexa[e]azulen-10-yl]-2,3-dihydroxypropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C(=C)CCC1=C(C)CC[C@]1([H])[C@@H](C)[C@H](O)C[C@]([H])([C@]21[H])C(O)(CO)C(O)=O |
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InChI Identifier | InChI=1S/C20H30O5/c1-10-4-7-14-12(3)16(22)8-15(20(25,9-21)19(23)24)18(14)17-11(2)5-6-13(10)17/h12,14-18,21-22,25H,2,4-9H2,1,3H3,(H,23,24)/t12-,14-,15-,16-,17+,18-,20?/m1/s1 |
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InChI Key | XQIPDNDVNMXPPL-JPTIHBFWSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | Not Available | China Pharmaceutical University | Zengyuan Wang | 2023-10-05 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | Not Available | China Pharmaceutical University | Zengyuan Wang | 2023-10-05 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | Not Available | China Pharmaceutical University | Zengyuan Wang | 2023-10-05 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | Not Available | China Pharmaceutical University | Zengyuan Wang | 2023-10-05 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | Not Available | China Pharmaceutical University | Zengyuan Wang | 2023-10-05 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | Not Available | China Pharmaceutical University | Zengyuan Wang | 2023-10-05 | 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 | Not Available |
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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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