Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 22:29:35 UTC |
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Updated at | 2022-09-07 22:29:36 UTC |
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NP-MRD ID | NP0257383 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,3r,4s,5s,7r,8r,9r,10r,11s,13s,15s,16r)-4,8,15,16-tetrakis(acetyloxy)-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-7-yl (2e)-2-methylbut-2-enoate |
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Description | Aleppicatine B belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,3r,4s,5s,7r,8r,9r,10r,11s,13s,15s,16r)-4,8,15,16-tetrakis(acetyloxy)-5,9,12,12-tetramethyl-2-{[(2e)-2-methylbut-2-enoyl]oxy}-17-oxapentacyclo[7.6.2.0¹,¹⁰.0³,⁷.0¹¹,¹³]heptadecan-7-yl (2e)-2-methylbut-2-enoate is found in Euphorbia aleppica. Based on a literature review very few articles have been published on Aleppicatine B. |
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Structure | C\C=C(/C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]2(C)O[C@H](OC(C)=O)[C@@]11[C@H]2[C@@H]2[C@H](C[C@@H]1OC(C)=O)C2(C)C InChI=1S/C38H52O13/c1-13-17(3)31(43)49-30-27-28(46-21(7)40)19(5)16-37(27,50-32(44)18(4)14-2)33(47-22(8)41)36(12)29-26-24(35(26,10)11)15-25(45-20(6)39)38(29,30)34(51-36)48-23(9)42/h13-14,19,24-30,33-34H,15-16H2,1-12H3/b17-13+,18-14+/t19-,24-,25-,26-,27+,28-,29-,30+,33+,34-,36+,37+,38-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C38H52O13 |
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Average Mass | 716.8210 Da |
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Monoisotopic Mass | 716.34079 Da |
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IUPAC Name | (1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,13S,15S,16R)-4,8,15,16-tetrakis(acetyloxy)-5,9,12,12-tetramethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-17-oxapentacyclo[7.6.2.0^{1,10}.0^{3,7}.0^{11,13}]heptadecan-7-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | (1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,13S,15S,16R)-4,8,15,16-tetrakis(acetyloxy)-5,9,12,12-tetramethyl-2-{[(2E)-2-methylbut-2-enoyl]oxy}-17-oxapentacyclo[7.6.2.0^{1,10}.0^{3,7}.0^{11,13}]heptadecan-7-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]2(C)O[C@H](OC(C)=O)[C@@]11[C@H]2[C@@H]2[C@H](C[C@@H]1OC(C)=O)C2(C)C |
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InChI Identifier | InChI=1S/C38H52O13/c1-13-17(3)31(43)49-30-27-28(46-21(7)40)19(5)16-37(27,50-32(44)18(4)14-2)33(47-22(8)41)36(12)29-26-24(35(26,10)11)15-25(45-20(6)39)38(29,30)34(51-36)48-23(9)42/h13-14,19,24-30,33-34H,15-16H2,1-12H3/b17-13+,18-14+/t19-,24-,25-,26-,27+,28-,29-,30+,33+,34-,36+,37+,38-/m0/s1 |
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InChI Key | LLRSOVBLUBOAPM-LNILCSPTSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six 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 | Hexacarboxylic acids and derivatives |
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Direct Parent | Hexacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Hexacarboxylic acid or derivatives
- Carane monoterpenoid
- Monoterpenoid
- Fatty acid ester
- Fatty acyl
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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