| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-20 23:55:23 UTC |
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| Updated at | 2021-06-30 00:17:09 UTC |
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| NP-MRD ID | NP0042202 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | walsogyne F |
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| Provided By | JEOL Database |
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| Description | (1S,1'S,2'R,3'S,4S,5S,6'S,7'S,8'R,11'R,15'S)-5-formyl-4-(furan-3-yl)-3'-hydroxy-1',5,6',11'-tetramethyl-14'-oxo-4',9'-dioxaspiro[cyclopentane-1,5'-tetracyclo[6.6.1.0²,⁶.0¹¹,¹⁵]Pentadecane]-2,12'-dien-7'-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. walsogyne F is found in Walsura chrysogyne. walsogyne F was first documented in 2013 (Nugroho, A. E., et al.). Based on a literature review very few articles have been published on (1S,1'S,2'R,3'S,4S,5S,6'S,7'S,8'R,11'R,15'S)-5-formyl-4-(furan-3-yl)-3'-hydroxy-1',5,6',11'-tetramethyl-14'-oxo-4',9'-dioxaspiro[cyclopentane-1,5'-tetracyclo[6.6.1.0²,⁶.0¹¹,¹⁵]Pentadecane]-2,12'-dien-7'-yl (2E)-2-methylbut-2-enoate. |
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| Structure | [H]O[C@@]1([H])O[C@@]2(C([H])=C([H])[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]1([H])[C@]1(C(=O)C([H])=C([H])[C@@]3(C([H])([H])[H])C([H])([H])O[C@]([H])([C@]13[H])[C@@]2([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] InChI=1S/C31H36O8/c1-7-17(2)25(34)38-24-21-22-27(3,16-37-21)11-9-20(33)29(22,5)23-26(35)39-31(30(23,24)6)12-8-19(28(31,4)15-32)18-10-13-36-14-18/h7-15,19,21-24,26,35H,16H2,1-6H3/b17-7+/t19-,21+,22-,23-,24+,26-,27-,28-,29-,30-,31+/m0/s1 |
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| Synonyms | | Value | Source |
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| (1S,1's,2'r,3's,4S,5S,6's,7's,8'r,11'r,15's)-5-Formyl-4-(furan-3-yl)-3'-hydroxy-1',5,6',11'-tetramethyl-14'-oxo-4',9'-dioxaspiro[cyclopentane-1,5'-tetracyclo[6.6.1.0,.0,]pentadecane]-2,12'-dien-7'-yl (2E)-2-methylbut-2-enoic acid | Generator |
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| Chemical Formula | C31H36O8 |
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| Average Mass | 536.6210 Da |
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| Monoisotopic Mass | 536.24102 Da |
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| IUPAC Name | (1S,1'S,2'R,3'S,4S,5S,6'S,7'S,8'R,11'R,15'S)-5-formyl-4-(furan-3-yl)-3'-hydroxy-1',5,6',11'-tetramethyl-14'-oxo-4',9'-dioxaspiro[cyclopentane-1,5'-tetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadecane]-2,12'-dien-7'-yl (2E)-2-methylbut-2-enoate |
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| Traditional Name | (1S,1'S,2'R,3'S,4S,5S,6'S,7'S,8'R,11'R,15'S)-5-formyl-4-(furan-3-yl)-3'-hydroxy-1',5,6',11'-tetramethyl-14'-oxo-4',9'-dioxaspiro[cyclopentane-1,5'-tetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadecane]-2,12'-dien-7'-yl (2E)-2-methylbut-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]O[C@@]1([H])O[C@@]2(C([H])=C([H])[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]1([H])[C@]1(C(=O)C([H])=C([H])[C@@]3(C([H])([H])[H])C([H])([H])O[C@]([H])([C@]13[H])[C@@]2([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C31H36O8/c1-7-17(2)25(34)38-24-21-22-27(3,16-37-21)11-9-20(33)29(22,5)23-26(35)39-31(30(23,24)6)12-8-19(28(31,4)15-32)18-10-13-36-14-18/h7-15,19,21-24,26,35H,16H2,1-6H3/b17-7+/t19-,21+,22-,23-,24+,26-,27-,28-,29-,30-,31+/m0/s1 |
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| InChI Key | MJWFUUHPIKTGPJ-BJFAXDSUSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Walsura chrysogyne | JEOL database | - Nugroho, A. E., et al, Tetrahedron 69, 4139 (2013)
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acid esters |
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| Direct Parent | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid ester
- Cyclohexenone
- Furan
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Oxolane
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aldehyde
- Organic oxygen 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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