Record Information |
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Version | 2.0 |
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Created at | 2022-11-21 17:46:34 UTC |
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Updated at | 2024-09-03 04:14:46 UTC |
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NP-MRD ID | NP0331161 |
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Natural Product DOI | https://doi.org/10.57994/0038 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cacolic acid C |
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Description | (2R,6E,10E)-13-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (2R,6E,10E)-13-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid. |
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Structure | C[C@H](CCC\C(C)=C\CC\C(C)=C\CCC1=CC(O)OC1=O)C(O)=O InChI=1S/C20H30O5/c1-14(9-5-11-16(3)19(22)23)7-4-8-15(2)10-6-12-17-13-18(21)25-20(17)24/h7,10,13,16,18,21H,4-6,8-9,11-12H2,1-3H3,(H,22,23)/b14-7+,15-10+/t16-,18?/m1/s1 |
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Synonyms | Value | Source |
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(2R,6E,10E)-13-(5-Hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2,6,10-trimethyltrideca-6,10-dienoate | Generator |
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Chemical Formula | C20H30O5 |
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Average Mass | 350.4550 Da |
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Monoisotopic Mass | 350.20932 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CCC\C(C)=C\CC\C(C)=C\CCC1=CC(O)OC1=O)C(O)=O |
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InChI Identifier | InChI=1S/C20H30O5/c1-14(9-5-11-16(3)19(22)23)7-4-8-15(2)10-6-12-17-13-18(21)25-20(17)24/h7,10,13,16,18,21H,4-6,8-9,11-12H2,1-3H3,(H,22,23)/b14-7+,15-10+/t16-,18?/m1/s1 |
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InChI Key | CPMWPGTWVFIEII-MDSJIKRISA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-11-21 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-11-21 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-11-21 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-11-21 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-11-21 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-11-21 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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 terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Farsesane sesquiterpenoid
- Sesquiterpenoid
- Long-chain fatty acid
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Heterocyclic fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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