| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 22:28:54 UTC |
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| Updated at | 2022-04-28 22:28:54 UTC |
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| NP-MRD ID | NP0077315 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Triptogelin G-2 |
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| Description | (1R,2R,5R,6R,7S,9S)-5-(acetyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-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). Triptogelin G-2 is found in Microtropis fokienensis. Based on a literature review very few articles have been published on (1R,2R,5R,6R,7S,9S)-5-(acetyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate. |
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| Structure | C[C@@H]1CC[C@@H](OC(C)=O)[C@]2(C)[C@H](C[C@H]3C[C@@]12OC3(C)C)OC(=O)C1=CC=CC=C1 InChI=1S/C24H32O5/c1-15-11-12-19(27-16(2)25)23(5)20(28-21(26)17-9-7-6-8-10-17)13-18-14-24(15,23)29-22(18,3)4/h6-10,15,18-20H,11-14H2,1-5H3/t15-,18+,19-,20+,23-,24-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1R,2R,5R,6R,7S,9S)-5-(Acetyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0,]dodecan-7-yl benzoic acid | Generator |
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| Chemical Formula | C24H32O5 |
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| Average Mass | 400.5150 Da |
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| Monoisotopic Mass | 400.22497 Da |
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| IUPAC Name | (1R,2R,5R,6R,7S,9S)-5-(acetyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
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| Traditional Name | (1R,2R,5R,6R,7S,9S)-5-(acetyloxy)-2,6,10,10-tetramethyl-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]1CC[C@@H](OC(C)=O)[C@]2(C)[C@H](C[C@H]3C[C@@]12OC3(C)C)OC(=O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C24H32O5/c1-15-11-12-19(27-16(2)25)23(5)20(28-21(26)17-9-7-6-8-10-17)13-18-14-24(15,23)29-22(18,3)4/h6-10,15,18-20H,11-14H2,1-5H3/t15-,18+,19-,20+,23-,24-/m1/s1 |
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| InChI Key | MDUQZKJGFROTKT-UILUQBHZSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Oxepane
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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