Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 23:00:49 UTC |
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Updated at | 2022-09-08 23:00:50 UTC |
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NP-MRD ID | NP0275309 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate |
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Description | 4-(Acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl benzoate 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). 4-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Zinowiewia costaricensis. 4-(Acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC12C(OC(=O)C3=CC=CC=C3)C(CC(C)(O)C11OC(C)(C)C(C1O)C(=O)C2OC(=O)C1=CC=CC=C1)OC(C)=O InChI=1S/C33H36O12/c1-18(34)41-17-32-26(43-28(38)20-12-8-6-9-13-20)22(42-19(2)35)16-31(5,40)33(32)25(37)23(30(3,4)45-33)24(36)27(32)44-29(39)21-14-10-7-11-15-21/h6-15,22-23,25-27,37,40H,16-17H2,1-5H3 |
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Synonyms | Value | Source |
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4-(Acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0,]dodecan-5-yl benzoic acid | Generator | 4-(Acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoic acid | Generator |
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Chemical Formula | C33H36O12 |
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Average Mass | 624.6390 Da |
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Monoisotopic Mass | 624.22068 Da |
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IUPAC Name | 4-(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate |
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Traditional Name | 4-(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC12C(OC(=O)C3=CC=CC=C3)C(CC(C)(O)C11OC(C)(C)C(C1O)C(=O)C2OC(=O)C1=CC=CC=C1)OC(C)=O |
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InChI Identifier | InChI=1S/C33H36O12/c1-18(34)41-17-32-26(43-28(38)20-12-8-6-9-13-20)22(42-19(2)35)16-31(5,40)33(32)25(37)23(30(3,4)45-33)24(36)27(32)44-29(39)21-14-10-7-11-15-21/h6-15,22-23,25-27,37,40H,16-17H2,1-5H3 |
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InChI Key | QJAJUHALIDUBKY-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
- Benzoyl
- Oxepane
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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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