Record Information |
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Version | 1.0 |
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Created at | 2024-02-13 00:23:40 UTC |
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Updated at | 2024-04-19 10:09:19 UTC |
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NP-MRD ID | NP0332487 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (S)-2-((3S,6S)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoic acid |
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Description | Not Available |
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Structure | [H][C@]1(CC[C@](C)(CC\C=C(/C)CCC2=C(C)C(=O)CCC2(C)C)OO1)[C@H](C)C(O)=O InChI=1S/C24H38O5/c1-16(9-10-19-17(2)20(25)11-14-23(19,4)5)8-7-13-24(6)15-12-21(28-29-24)18(3)22(26)27/h8,18,21H,7,9-15H2,1-6H3,(H,26,27)/b16-8+/t18-,21-,24-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H38O5 |
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Average Mass | 406.5630 Da |
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Monoisotopic Mass | 406.27192 Da |
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IUPAC Name | (2S)-2-[(3S,6S)-6-methyl-6-[(3E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)hex-3-en-1-yl]-1,2-dioxan-3-yl]propanoic acid |
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Traditional Name | (2S)-2-[(3S,6S)-6-methyl-6-[(3E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)hex-3-en-1-yl]-1,2-dioxan-3-yl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]1(CC[C@](C)(CC\C=C(/C)CCC2=C(C)C(=O)CCC2(C)C)OO1)[C@H](C)C(O)=O |
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InChI Identifier | InChI=1S/C24H38O5/c1-16(9-10-19-17(2)20(25)11-14-23(19,4)5)8-7-13-24(6)15-12-21(28-29-24)18(3)22(26)27/h8,18,21H,7,9-15H2,1-6H3,(H,26,27)/b16-8+/t18-,21-,24-/m0/s1 |
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InChI Key | OALGIPQKCNNGBC-SQWFFKJPSA-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 | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | yjlee@kiost.ac.kr | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental) | yjlee@kiost.ac.kr | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.963415845 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.31470692 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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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