Record Information |
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Version | 1.0 |
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Created at | 2022-09-01 20:52:32 UTC |
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Updated at | 2022-09-01 20:52:32 UTC |
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NP-MRD ID | NP0142347 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [5-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate |
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Description | [5-(Acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-6-yl]methyl pyridine-3-carboxylate belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). [5-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate is found in Celastrus angulatus. [5-(Acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-6-yl]methyl pyridine-3-carboxylate is a strong basic compound (based on its pKa). |
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Structure | CCC(C)C(=O)OC1C2CC3(OC2(C)C)C(C)CCC(OC(C)=O)C3(COC(=O)C2=CC=CN=C2)C1OC(=O)C1=CC=CC=C1 InChI=1S/C35H43NO9/c1-7-21(2)30(38)43-28-26-18-35(45-33(26,5)6)22(3)15-16-27(42-23(4)37)34(35,20-41-31(39)25-14-11-17-36-19-25)29(28)44-32(40)24-12-9-8-10-13-24/h8-14,17,19,21-22,26-29H,7,15-16,18,20H2,1-6H3 |
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Synonyms | Value | Source |
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[5-(Acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0,]dodecan-6-yl]methyl pyridine-3-carboxylic acid | Generator | [5-(Acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylic acid | Generator |
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Chemical Formula | C35H43NO9 |
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Average Mass | 621.7270 Da |
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Monoisotopic Mass | 621.29378 Da |
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IUPAC Name | [5-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate |
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Traditional Name | [5-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-8-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=O)OC1C2CC3(OC2(C)C)C(C)CCC(OC(C)=O)C3(COC(=O)C2=CC=CN=C2)C1OC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C35H43NO9/c1-7-21(2)30(38)43-28-26-18-35(45-33(26,5)6)22(3)15-16-27(42-23(4)37)34(35,20-41-31(39)25-14-11-17-36-19-25)29(28)44-32(40)24-12-9-8-10-13-24/h8-14,17,19,21-22,26-29H,7,15-16,18,20H2,1-6H3 |
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InChI Key | QNMBMXYOOHIPPU-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Agarofurans |
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Alternative Parents | |
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Substituents | - Agarofuran
- Tetracarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Benzoyl
- Fatty acid ester
- Oxepane
- Monocyclic benzene moiety
- Pyridine
- Fatty acyl
- Benzenoid
- Heteroaromatic compound
- Tetrahydrofuran
- Carboxylic acid ester
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organooxygen compound
- 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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