Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 04:06:31 UTC |
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Updated at | 2022-09-12 04:06:32 UTC |
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NP-MRD ID | NP0324188 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1'r,2'r,3as,6'r,6ar,7'r,9r,9'r,9ar,9bs)-7'-hydroxy-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone |
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Description | (1'R,2'R,3aS,6'R,6aR,7'R,9R,9'R,9aR,9bS)-7'-hydroxy-3,5',6,15'-tetramethylidene-3,3a,4,5,6,6a,7,8,9a,9b-decahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadecan]-13'(16')-ene-2,4',8,14'-tetrone belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. (1'r,2'r,3as,6'r,6ar,7'r,9r,9'r,9ar,9bs)-7'-hydroxy-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3ah-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone is found in Nahuatlea hypoleuca. Based on a literature review very few articles have been published on (1'R,2'R,3aS,6'R,6aR,7'R,9R,9'R,9aR,9bS)-7'-hydroxy-3,5',6,15'-tetramethylidene-3,3a,4,5,6,6a,7,8,9a,9b-decahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadecan]-13'(16')-ene-2,4',8,14'-tetrone. |
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Structure | O[C@@H]1C[C@H]2CC[C@@]3([C@@H]4[C@H]5OC(=O)C(=C)[C@@H]5CCC(=C)[C@@H]4CC3=O)C3=C2[C@@H]([C@H]2OC(=O)C(=C)[C@H]12)C(=C)C3=O InChI=1S/C30H30O7/c1-11-5-6-16-12(2)28(34)36-26(16)23-17(11)10-19(32)30(23)8-7-15-9-18(31)20-14(4)29(35)37-27(20)21-13(3)25(33)24(30)22(15)21/h15-18,20-21,23,26-27,31H,1-10H2/t15-,16+,17+,18-,20-,21+,23+,26+,27+,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H30O7 |
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Average Mass | 502.5630 Da |
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Monoisotopic Mass | 502.19915 Da |
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IUPAC Name | (1'R,2'R,3aS,6'R,6aR,7'R,9R,9'R,9aR,9bS)-7'-hydroxy-3,5',6,15'-tetramethylidene-3,3a,4,5,6,6a,7,8,9a,9b-decahydro-2H-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone |
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Traditional Name | (1'R,2'R,3aS,6'R,6aR,7'R,9R,9'R,9aR,9bS)-7'-hydroxy-3,5',6,15'-tetramethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-3'-oxaspiro[azuleno[4,5-b]furan-9,12'-tetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadecan]-13'(16')-ene-2,4',8,14'-tetrone |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H]1C[C@H]2CC[C@@]3([C@@H]4[C@H]5OC(=O)C(=C)[C@@H]5CCC(=C)[C@@H]4CC3=O)C3=C2[C@@H]([C@H]2OC(=O)C(=C)[C@H]12)C(=C)C3=O |
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InChI Identifier | InChI=1S/C30H30O7/c1-11-5-6-16-12(2)28(34)36-26(16)23-17(11)10-19(32)30(23)8-7-15-9-18(31)20-14(4)29(35)37-27(20)21-13(3)25(33)24(30)22(15)21/h15-18,20-21,23,26-27,31H,1-10H2/t15-,16+,17+,18-,20-,21+,23+,26+,27+,30-/m1/s1 |
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InChI Key | YDHWICPMYRTWHD-DVQNEMAOSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic 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 | Eicosanoids |
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Direct Parent | Prostaglandins and related compounds |
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Alternative Parents | |
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Substituents | - Prostaglandin skeleton
- Guaianolide-skeleton
- Terpene lactone
- Guaiane sesquiterpenoid
- Sesquiterpenoid
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Lactone
- Ketone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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