Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 07:20:49 UTC |
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Updated at | 2022-09-03 07:20:49 UTC |
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NP-MRD ID | NP0171006 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-{5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-2-hydroxy-2,3-dimethylheptyl decanoate |
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Description | 2-Hydroxy-2,3-dimethyl-6-{5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}heptyl decanoate belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 6-{5,5a,7-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-2-hydroxy-2,3-dimethylheptyl decanoate is found in Sarcophyton glaucum. 2-Hydroxy-2,3-dimethyl-6-{5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}heptyl decanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCCCCCCCC(=O)OCC(C)(O)C(C)CCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C InChI=1S/C38H68O6/c1-7-8-9-10-11-12-13-14-34(41)44-25-37(6,42)27(3)16-15-26(2)30-17-18-31-29-23-33(40)38(43)24-28(39)19-22-36(38,5)32(29)20-21-35(30,31)4/h26-33,39-40,42-43H,7-25H2,1-6H3 |
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Synonyms | Value | Source |
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2-Hydroxy-2,3-dimethyl-6-{5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}heptyl decanoic acid | Generator | 2-Hydroxy-2,3-dimethyl-6-{5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptyl decanoic acid | Generator |
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Chemical Formula | C38H68O6 |
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Average Mass | 620.9560 Da |
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Monoisotopic Mass | 620.50159 Da |
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IUPAC Name | 2-hydroxy-2,3-dimethyl-6-{5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptyl decanoate |
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Traditional Name | 2-hydroxy-2,3-dimethyl-6-{5,7,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}heptyl decanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCC(=O)OCC(C)(O)C(C)CCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C38H68O6/c1-7-8-9-10-11-12-13-14-34(41)44-25-37(6,42)27(3)16-15-26(2)30-17-18-31-29-23-33(40)38(43)24-28(39)19-22-36(38,5)32(29)20-21-35(30,31)4/h26-33,39-40,42-43H,7-25H2,1-6H3 |
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InChI Key | JLFRIOJUMJHQAO-UHFFFAOYSA-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 tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Bile acids, alcohols and derivatives |
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Direct Parent | Tetrahydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Tetrahydroxy bile acid, alcohol, or derivatives
- 25-hydroxysteroid
- Steroid ester
- 3-hydroxysteroid
- 6-hydroxysteroid
- 5-hydroxysteroid
- Hydroxysteroid
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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