Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 22:07:57 UTC |
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Updated at | 2022-09-10 22:07:57 UTC |
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NP-MRD ID | NP0305948 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,3s,4r,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetic acid |
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Description | 2-[(1S,3S,4R,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(acetyloxy)-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]Hexacos-16(20)-en-17-yl]acetic acid 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. [(1s,3s,4r,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetic acid is found in Schisandra rubriflora. Based on a literature review very few articles have been published on 2-[(1S,3S,4R,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(acetyloxy)-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]Hexacos-16(20)-en-17-yl]acetic acid. |
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Structure | C[C@H]1[C@@H]2[C@H]3OC(=O)[C@](C)(O)[C@H]3O[C@]34O[C@@]5(CC[C@@](C)([C@H]23)C1=O)CC1=C(C[C@H](OC(C)=O)[C@H]5C4=O)C(C)(C)O[C@@H]1CC(O)=O InChI=1S/C31H38O12/c1-12-19-21-25(29(6,38)26(37)40-21)42-31-22(19)28(5,23(12)35)7-8-30(43-31)11-14-15(27(3,4)41-16(14)10-18(33)34)9-17(39-13(2)32)20(30)24(31)36/h12,16-17,19-22,25,38H,7-11H2,1-6H3,(H,33,34)/t12-,16+,17-,19+,20-,21+,22-,25-,28-,29+,30-,31-/m0/s1 |
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Synonyms | Value | Source |
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2-[(1S,3S,4R,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(Acetyloxy)-4-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1,.0,.0,.0,.0,]hexacos-16(20)-en-17-yl]acetate | Generator |
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Chemical Formula | C31H38O12 |
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Average Mass | 602.6330 Da |
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Monoisotopic Mass | 602.23633 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1[C@@H]2[C@H]3OC(=O)[C@](C)(O)[C@H]3O[C@]34O[C@@]5(CC[C@@](C)([C@H]23)C1=O)CC1=C(C[C@H](OC(C)=O)[C@H]5C4=O)C(C)(C)O[C@@H]1CC(O)=O |
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InChI Identifier | InChI=1S/C31H38O12/c1-12-19-21-25(29(6,38)26(37)40-21)42-31-22(19)28(5,23(12)35)7-8-30(43-31)11-14-15(27(3,4)41-16(14)10-18(33)34)9-17(39-13(2)32)20(30)24(31)36/h12,16-17,19-22,25,38H,7-11H2,1-6H3,(H,33,34)/t12-,16+,17-,19+,20-,21+,22-,25-,28-,29+,30-,31-/m0/s1 |
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InChI Key | GQSDVFBROOVBAH-OEWZLOQJSA-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
- Furopyran
- Tricarboxylic acid or derivatives
- Ketal
- Oxepane
- 3-furanone
- Gamma butyrolactone
- Pyran
- Oxane
- Dihydrofuran
- Furan
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid
- Acetal
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- 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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