Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:38:24 UTC |
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Updated at | 2022-09-05 20:38:24 UTC |
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NP-MRD ID | NP0219589 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate |
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Description | Salasol A 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). (1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Microtropis japonica and Salacia chinensis. Based on a literature review very few articles have been published on salasol A. |
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Structure | C[C@@H]1C[C@H](O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C)OC(=O)C1=CC=CC=C1 InChI=1S/C28H36O10/c1-15-12-21(32)24(36-18(4)31)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-23(35-17(3)30)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H36O10 |
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Average Mass | 532.5860 Da |
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Monoisotopic Mass | 532.23085 Da |
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IUPAC Name | (1S,2R,4S,5R,6R,7S,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
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Traditional Name | (1S,2R,4S,5R,6R,7S,9R,12R)-5,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxy-2,10,10-trimethyl-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 | C[C@@H]1C[C@H](O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C)OC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C28H36O10/c1-15-12-21(32)24(36-18(4)31)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-23(35-17(3)30)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1 |
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InChI Key | PBYYDTQGTBZJGB-OKPVOZINSA-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
- Monocyclic benzene moiety
- Benzenoid
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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