Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:27:17 UTC |
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Updated at | 2022-09-06 22:27:18 UTC |
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NP-MRD ID | NP0238962 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[1-methyl-6-(3-methylbut-2-en-1-yl)-7-methylidene-12-(prop-1-en-2-yl)bicyclo[8.2.0]dodecan-4-yl]prop-2-enoic acid |
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Description | Raoulic acid, also known as raoulate, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2-[1-methyl-6-(3-methylbut-2-en-1-yl)-7-methylidene-12-(prop-1-en-2-yl)bicyclo[8.2.0]dodecan-4-yl]prop-2-enoic acid is found in Raoulia australis. Raoulic acid is a very weakly acidic compound (based on its pKa). |
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Structure | CC(C)=CCC1CC(CCC2(C)C(CC2C(C)=C)CCC1=C)C(=C)C(O)=O InChI=1S/C25H38O2/c1-16(2)8-10-20-14-21(19(6)24(26)27)12-13-25(7)22(11-9-18(20)5)15-23(25)17(3)4/h8,20-23H,3,5-6,9-15H2,1-2,4,7H3,(H,26,27) |
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Synonyms | Value | Source |
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Raoulate | Generator |
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Chemical Formula | C25H38O2 |
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Average Mass | 370.5770 Da |
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Monoisotopic Mass | 370.28718 Da |
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IUPAC Name | 2-[1-methyl-6-(3-methylbut-2-en-1-yl)-7-methylidene-12-(prop-1-en-2-yl)bicyclo[8.2.0]dodecan-4-yl]prop-2-enoic acid |
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Traditional Name | 2-[1-methyl-6-(3-methylbut-2-en-1-yl)-7-methylidene-12-(prop-1-en-2-yl)bicyclo[8.2.0]dodecan-4-yl]prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1CC(CCC2(C)C(CC2C(C)=C)CCC1=C)C(=C)C(O)=O |
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InChI Identifier | InChI=1S/C25H38O2/c1-16(2)8-10-20-14-21(19(6)24(26)27)12-13-25(7)22(11-9-18(20)5)15-23(25)17(3)4/h8,20-23H,3,5-6,9-15H2,1-2,4,7H3,(H,26,27) |
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InChI Key | AGTGBEMIMBKQTR-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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