| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:33:46 UTC |
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| Updated at | 2022-09-12 15:33:46 UTC |
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| NP-MRD ID | NP0330326 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
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| Description | Based on a literature review very few articles have been published on 1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid. |
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| Structure | CCCCC(C)C=CC(=O)OC1C(O)C2(CCC(C)=CC(CO)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O InChI=1S/C32H42O13/c1-4-5-9-19(2)12-13-23(34)43-25-24(35)30(15-14-20(3)16-22(18-33)17-21-10-7-6-8-11-21)44-26(27(36)37)31(42,28(38)39)32(25,45-30)29(40)41/h6-8,10-13,16,19,22,24-26,33,35,42H,4-5,9,14-15,17-18H2,1-3H3,(H,36,37)(H,38,39)(H,40,41) |
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| Synonyms | | Value | Source |
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| 1-(5-Benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate | Generator |
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| Chemical Formula | C32H42O13 |
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| Average Mass | 634.6750 Da |
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| Monoisotopic Mass | 634.26254 Da |
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| IUPAC Name | 1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
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| Traditional Name | 1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCC(C)C=CC(=O)OC1C(O)C2(CCC(C)=CC(CO)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C32H42O13/c1-4-5-9-19(2)12-13-23(34)43-25-24(35)30(15-14-20(3)16-22(18-33)17-21-10-7-6-8-11-21)44-26(27(36)37)31(42,28(38)39)32(25,45-30)29(40)41/h6-8,10-13,16,19,22,24-26,33,35,42H,4-5,9,14-15,17-18H2,1-3H3,(H,36,37)(H,38,39)(H,40,41) |
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| InChI Key | FXTZHPVEJHGOIN-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | 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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