Record Information |
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Version | 2.0 |
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Created at | 2024-02-23 22:31:42 UTC |
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Updated at | 2024-09-03 04:19:38 UTC |
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NP-MRD ID | NP0332562 |
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Natural Product DOI | https://doi.org/10.57994/1820 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Triacyl myo-inositol I3:18(i4,i4,i10) |
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Description | Triacyl myo-inositol I3:18(I4,i4,i10) belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on Triacyl myo-inositol I3:18(I4,i4,i10). |
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Structure | CC(C)CCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C InChI=1S/C24H42O9/c1-13(2)11-9-7-8-10-12-16(25)31-20-18(27)17(26)19(28)21(32-23(29)14(3)4)22(20)33-24(30)15(5)6/h13-15,17-22,26-28H,7-12H2,1-6H3/t17-,18-,19+,20+,21-,22+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H42O9 |
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Average Mass | 474.5910 Da |
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Monoisotopic Mass | 474.28288 Da |
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IUPAC Name | (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 8-methylnonanoate |
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Traditional Name | (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 8-methylnonanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C |
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InChI Identifier | InChI=1S/C24H42O9/c1-13(2)11-9-7-8-10-12-16(25)31-20-18(27)17(26)19(28)21(32-23(29)14(3)4)22(20)33-24(30)15(5)6/h13-15,17-22,26-28H,7-12H2,1-6H3/t17-,18-,19+,20+,21-,22+/m1/s1 |
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InChI Key | IRUZHFMTUQKAJJ-OGVIVNNGSA-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, 126 MHz, CD3CN, experimental) | jonesar4@msu.edu | Not Available | Not Available | 2024-02-24 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3CN, experimental) | jonesar4@msu.edu | Not Available | Not Available | 2024-02-24 | 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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Description | This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Fatty acid ester
- Cyclohexanol
- Fatty acyl
- Cyclitol or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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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