Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 10:30:49 UTC |
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Updated at | 2022-09-12 10:30:49 UTC |
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NP-MRD ID | NP0327700 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-15-yl}-6-methylhept-5-enoic acid |
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Description | 2-{12-Formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-15-yl}-6-methylhept-5-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-{12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-15-yl}-6-methylhept-5-enoic acid is found in Tubifera dimorphotheca. 2-{12-Formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-15-yl}-6-methylhept-5-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)=CCCC(C1C(O)CC2(C=O)C3CCC4C(CC(O)C(O)C4(C)C)=CC3=CCC12C)C(O)=O InChI=1S/C30H44O6/c1-17(2)7-6-8-20(27(35)36)25-24(33)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(34)28(21,3)4/h7,11,13,16,20-26,32-34H,6,8-10,12,14-15H2,1-5H3,(H,35,36) |
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Synonyms | Value | Source |
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2-{12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0,.0,]octadeca-1(18),2-dien-15-yl}-6-methylhept-5-enoate | Generator | 2-{12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-15-yl}-6-methylhept-5-enoate | 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 | 2-{12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-15-yl}-6-methylhept-5-enoic acid |
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Traditional Name | 2-{12-formyl-5,6,14-trihydroxy-7,7,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-15-yl}-6-methylhept-5-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC(C1C(O)CC2(C=O)C3CCC4C(CC(O)C(O)C4(C)C)=CC3=CCC12C)C(O)=O |
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InChI Identifier | InChI=1S/C30H44O6/c1-17(2)7-6-8-20(27(35)36)25-24(33)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(34)28(21,3)4/h7,11,13,16,20-26,32-34H,6,8-10,12,14-15H2,1-5H3,(H,35,36) |
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InChI Key | IFDXLURAAJTNJZ-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
- Steroid
- Medium-chain fatty acid
- Branched fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Polyol
- Organic oxide
- Aldehyde
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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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