Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 05:50:56 UTC |
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Updated at | 2022-09-12 05:50:57 UTC |
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NP-MRD ID | NP0325245 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-{3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-1h,2h,3h,5h,5ah,6h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid |
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Description | 6-{11-Hydroxy-2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. 6-{3a-hydroxy-6,9a,11a-trimethyl-4,7,10-trioxo-1h,2h,3h,5h,5ah,6h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}-2-methyl-3-methylideneheptanoic acid is found in Taiwanofungus camphoratus. 6-{11-Hydroxy-2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC(=C)C(C)C(O)=O)C1CCC2(O)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)C1CC3=O InChI=1S/C29H40O6/c1-15(17(3)26(33)34)7-8-16(2)19-9-12-29(35)25-22(31)13-20-18(4)21(30)10-11-27(20,5)24(25)23(32)14-28(19,29)6/h16-20,35H,1,7-14H2,2-6H3,(H,33,34) |
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Synonyms | Value | Source |
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6-{11-hydroxy-2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoate | Generator | 6-{11-hydroxy-2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoate | Generator |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | 6-{11-hydroxy-2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid |
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Traditional Name | 6-{11-hydroxy-2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-3-methylideneheptanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC(=C)C(C)C(O)=O)C1CCC2(O)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)C1CC3=O |
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InChI Identifier | InChI=1S/C29H40O6/c1-15(17(3)26(33)34)7-8-16(2)19-9-12-29(35)25-22(31)13-20-18(4)21(30)10-11-27(20,5)24(25)23(32)14-28(19,29)6/h16-20,35H,1,7-14H2,2-6H3,(H,33,34) |
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InChI Key | ZEXGDMONMBETSX-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 monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. |
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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 | Monohydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Ergostane-skeleton
- Monohydroxy bile acid, alcohol, or derivatives
- Steroid acid
- 3-oxosteroid
- 14-hydroxysteroid
- Hydroxysteroid
- 11-oxosteroid
- Oxosteroid
- 7-oxosteroid
- Medium-chain fatty acid
- Cyclohexenone
- Hydroxy fatty acid
- Unsaturated fatty acid
- Fatty acyl
- Fatty acid
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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