Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:17:38 UTC |
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Updated at | 2022-09-11 03:17:38 UTC |
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NP-MRD ID | NP0309026 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-hydroxy-5-{10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}-2,2-dimethylhexanoic acid |
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Description | 3-Hydroxy-5-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-15-en-14-yl}-2,2-dimethylhexanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-hydroxy-5-{10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}-2,2-dimethylhexanoic acid is found in Alisma plantago-aquatica. 3-Hydroxy-5-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-15-en-14-yl}-2,2-dimethylhexanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CC(O)C(C)(C)C(O)=O)C1CCC2(C)C1=CC(O)C1C3(C)CCC(=O)C(C)(C)C3CCC21C InChI=1S/C30H48O5/c1-17(15-23(33)27(4,5)25(34)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-22(32)26(2,3)21(28)10-14-30(24,29)8/h16-18,20-21,23-24,31,33H,9-15H2,1-8H3,(H,34,35) |
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Synonyms | Value | Source |
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3-Hydroxy-5-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-15-en-14-yl}-2,2-dimethylhexanoate | Generator | 3-Hydroxy-5-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-15-en-14-yl}-2,2-dimethylhexanoate | Generator |
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Chemical Formula | C30H48O5 |
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Average Mass | 488.7090 Da |
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Monoisotopic Mass | 488.35017 Da |
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IUPAC Name | 3-hydroxy-5-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-15-en-14-yl}-2,2-dimethylhexanoic acid |
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Traditional Name | 3-hydroxy-5-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-15-en-14-yl}-2,2-dimethylhexanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CC(O)C(C)(C)C(O)=O)C1CCC2(C)C1=CC(O)C1C3(C)CCC(=O)C(C)(C)C3CCC21C |
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InChI Identifier | InChI=1S/C30H48O5/c1-17(15-23(33)27(4,5)25(34)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-22(32)26(2,3)21(28)10-14-30(24,29)8/h16-18,20-21,23-24,31,33H,9-15H2,1-8H3,(H,34,35) |
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InChI Key | GVPJZRJIBZZEQZ-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- 23-hydroxysteroid
- Steroid acid
- 3-oxosteroid
- Hydroxysteroid
- Oxosteroid
- 11-hydroxysteroid
- Steroid
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Beta-hydroxy acid
- Branched fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Hydroxy acid
- Fatty acyl
- Ketone
- Secondary alcohol
- Cyclic ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- 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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