Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 22:00:31 UTC |
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Updated at | 2022-09-09 22:00:31 UTC |
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NP-MRD ID | NP0291055 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-{5,7-dihydroxy-9a,11a-dimethyl-2-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl}-2-methyl-5-oxoheptanoic acid |
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Description | 6-{5,8-Dihydroxy-2,15-dimethyl-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2-methyl-5-oxoheptanoic acid belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. 6-{5,7-dihydroxy-9a,11a-dimethyl-2-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl}-2-methyl-5-oxoheptanoic acid is found in Prunus persica. Based on a literature review very few articles have been published on 6-{5,8-dihydroxy-2,15-dimethyl-13-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2-methyl-5-oxoheptanoic acid. |
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Structure | CC(CCC(=O)C(C)C1C(=O)CC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(O)=O InChI=1S/C27H42O6/c1-14(25(32)33)5-6-21(29)15(2)24-23(31)13-19-17-12-22(30)20-11-16(28)7-9-26(20,3)18(17)8-10-27(19,24)4/h14-20,22,24,28,30H,5-13H2,1-4H3,(H,32,33) |
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Synonyms | Value | Source |
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6-{5,8-dihydroxy-2,15-dimethyl-13-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-2-methyl-5-oxoheptanoate | Generator |
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Chemical Formula | C27H42O6 |
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Average Mass | 462.6270 Da |
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Monoisotopic Mass | 462.29814 Da |
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IUPAC Name | 6-{5,8-dihydroxy-2,15-dimethyl-13-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2-methyl-5-oxoheptanoic acid |
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Traditional Name | 6-{5,8-dihydroxy-2,15-dimethyl-13-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2-methyl-5-oxoheptanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC(=O)C(C)C1C(=O)CC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(O)=O |
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InChI Identifier | InChI=1S/C27H42O6/c1-14(25(32)33)5-6-21(29)15(2)24-23(31)13-19-17-12-22(30)20-11-16(28)7-9-26(20,3)18(17)8-10-27(19,24)4/h14-20,22,24,28,30H,5-13H2,1-4H3,(H,32,33) |
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InChI Key | PZIRUHCJZBGLDY-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 dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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 | Dihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Dihydroxy bile acid, alcohol, or derivatives
- Prostaglandin skeleton
- 22-oxosteroid
- 21-oxosteroid
- Eicosanoid
- Steroid acid
- 3-hydroxysteroid
- 6-hydroxysteroid
- Hydroxysteroid
- 16-oxosteroid
- Oxosteroid
- Medium-chain fatty acid
- Hydroxy fatty acid
- Fatty acid
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Cyclic ketone
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- 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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