Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 18:36:39 UTC |
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Updated at | 2022-09-03 18:36:40 UTC |
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NP-MRD ID | NP0180270 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-8-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate |
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Description | (1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-8-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-8-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Celastrus angulatus. Based on a literature review very few articles have been published on (1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-8-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate. |
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Structure | CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C1=CC=CC=C1)OC(C)=O InChI=1S/C37H50O14/c1-11-20(4)32(42)45-18-36-28(47-22(6)39)25(46-21(5)38)17-35(10,44)37(36)29(48-23(7)40)26(34(8,9)51-37)27(49-31(41)19(2)3)30(36)50-33(43)24-15-13-12-14-16-24/h12-16,19-20,25-30,44H,11,17-18H2,1-10H3/t20-,25+,26-,27-,28+,29-,30+,35+,36+,37+/m1/s1 |
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Synonyms | Value | Source |
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(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-Tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-8-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0,]dodecan-7-yl benzoic acid | Generator |
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Chemical Formula | C37H50O14 |
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Average Mass | 718.7930 Da |
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Monoisotopic Mass | 718.32006 Da |
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IUPAC Name | (1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-8-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
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Traditional Name | (1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-8-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C1=CC=CC=C1)OC(C)=O |
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InChI Identifier | InChI=1S/C37H50O14/c1-11-20(4)32(42)45-18-36-28(47-22(6)39)25(46-21(5)38)17-35(10,44)37(36)29(48-23(7)40)26(34(8,9)51-37)27(49-31(41)19(2)3)30(36)50-33(43)24-15-13-12-14-16-24/h12-16,19-20,25-30,44H,11,17-18H2,1-10H3/t20-,25+,26-,27-,28+,29-,30+,35+,36+,37+/m1/s1 |
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InChI Key | KDIAAIVCIAWYMP-WRHKASQSSA-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
- Agarofuran
- Sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Fatty acid ester
- Oxepane
- Benzenoid
- Cyclitol or derivatives
- Fatty acyl
- Monocyclic benzene moiety
- Tertiary alcohol
- Tetrahydrofuran
- Cyclic alcohol
- Carboxylic acid ester
- Ether
- Organoheterocyclic compound
- Oxacycle
- Dialkyl ether
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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