| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 01:47:26 UTC |
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| Updated at | 2022-04-29 01:47:26 UTC |
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| NP-MRD ID | NP0080797 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Orbiculin F |
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| Description | Orbiculin F 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). (+)-Orbiculin F is found in Celastrus orbiculatus . Based on a literature review very few articles have been published on orbiculin F. |
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| Structure | C[C@@H]1C[C@H](OC(=O)C2=COC=C2)[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@@H]3[C@@H](OC(=O)C4=COC=C4)[C@]12OC3(C)C)OC(=O)C1=CC=CC=C1 InChI=1S/C34H36O11/c1-19-15-25(42-30(37)22-11-13-39-17-22)28(41-20(2)35)33(5)26(43-29(36)21-9-7-6-8-10-21)16-24-27(34(19,33)45-32(24,3)4)44-31(38)23-12-14-40-18-23/h6-14,17-19,24-28H,15-16H2,1-5H3/t19-,24-,25+,26+,27-,28+,33-,34-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,2R,4S,5R,6R,7S,9R,12R)-5-Acetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-4,12-diyl di(3-furoate) | ChEBI | | 1beta-Acetoxy-9alpha-benzoyloxy-2beta,6alpha-di(3-furoyloxy)-dihydro-beta-agarofuran | ChEBI | | (1S,2R,4S,5R,6R,7S,9R,12R)-5-Acetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-4,12-diyl di(3-furoic acid) | Generator | | 1b-Acetoxy-9a-benzoyloxy-2b,6a-di(3-furoyloxy)-dihydro-b-agarofuran | Generator | | 1Β-acetoxy-9α-benzoyloxy-2β,6α-di(3-furoyloxy)-dihydro-β-agarofuran | Generator |
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| Chemical Formula | C34H36O11 |
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| Average Mass | 620.6510 Da |
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| Monoisotopic Mass | 620.22576 Da |
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| IUPAC Name | (1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl furan-3-carboxylate |
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| Traditional Name | (1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl furan-3-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1C[C@H](OC(=O)C2=COC=C2)[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@@H]3[C@@H](OC(=O)C4=COC=C4)[C@]12OC3(C)C)OC(=O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C34H36O11/c1-19-15-25(42-30(37)22-11-13-39-17-22)28(41-20(2)35)33(5)26(43-29(36)21-9-7-6-8-10-21)16-24-27(34(19,33)45-32(24,3)4)44-31(38)23-12-14-40-18-23/h6-14,17-19,24-28H,15-16H2,1-5H3/t19-,24-,25+,26+,27-,28+,33-,34-/m1/s1 |
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| InChI Key | BRLFNCXCWAFVFC-DYQOWCLGSA-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
- Tetracarboxylic acid or derivatives
- Benzoate ester
- Furoic acid ester
- Benzoic acid or derivatives
- Furoic acid or derivatives
- Furan-3-carboxylic acid ester
- Furan-3-carboxylic acid or derivatives
- Benzoyl
- Oxepane
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Furan
- Tetrahydrofuran
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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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