Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 01:38:52 UTC |
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Updated at | 2022-09-12 01:38:53 UTC |
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NP-MRD ID | NP0322714 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5z)-2-[(2r,3r,3ar,6s,7s,9br)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-7-hydroxy-6-methylhept-5-enoic acid |
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Description | Poricoic acid E, also known as poricoate e, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Poricoic acid E. |
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Structure | C\C(CO)=C\CCC([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O InChI=1S/C30H44O6/c1-18(2)21-10-11-23-22(28(21,4)14-13-25(33)34)12-15-29(5)26(24(32)16-30(23,29)6)20(27(35)36)9-7-8-19(3)17-31/h8,11-12,20-21,24,26,31-32H,1,7,9-10,13-17H2,2-6H3,(H,33,34)(H,35,36)/b19-8-/t20?,21-,24+,26-,28-,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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Poricoate e | Generator |
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Chemical Formula | C30H44O6 |
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Average Mass | 500.6760 Da |
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Monoisotopic Mass | 500.31379 Da |
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IUPAC Name | (5Z)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-7-hydroxy-6-methylhept-5-enoic acid |
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Traditional Name | (5Z)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-7-hydroxy-6-methylhept-5-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C(CO)=C\CCC([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O |
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InChI Identifier | InChI=1S/C30H44O6/c1-18(2)21-10-11-23-22(28(21,4)14-13-25(33)34)12-15-29(5)26(24(32)16-30(23,29)6)20(27(35)36)9-7-8-19(3)17-31/h8,11-12,20-21,24,26,31-32H,1,7,9-10,13-17H2,2-6H3,(H,33,34)(H,35,36)/b19-8-/t20?,21-,24+,26-,28-,29+,30-/m0/s1 |
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InChI Key | BAMOLJDIJFNXHV-RDDWBLBKSA-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 | Not Available |
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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
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Primary 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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