Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:04:57 UTC |
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Updated at | 2022-09-05 20:04:57 UTC |
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NP-MRD ID | NP0219170 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 12-(4-hydroxy-2-oxochromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl benzoate |
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Description | 12-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl benzoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 12-(4-hydroxy-2-oxochromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl benzoate is found in Ferula communis. 12-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC=C(C)COC(=O)C1=CC=CC=C1)=CCCC(C)=CCC1=C(O)C2=CC=CC=C2OC1=O InChI=1S/C31H34O5/c1-22(12-10-14-24(3)21-35-30(33)25-15-5-4-6-16-25)11-9-13-23(2)19-20-27-29(32)26-17-7-8-18-28(26)36-31(27)34/h4-8,11,14-19,32H,9-10,12-13,20-21H2,1-3H3 |
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Synonyms | Value | Source |
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12-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl benzoic acid | Generator |
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Chemical Formula | C31H34O5 |
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Average Mass | 486.6080 Da |
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Monoisotopic Mass | 486.24062 Da |
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IUPAC Name | 12-(4-hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl benzoate |
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Traditional Name | 12-(4-hydroxy-2-oxochromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC=C(C)COC(=O)C1=CC=CC=C1)=CCCC(C)=CCC1=C(O)C2=CC=CC=C2OC1=O |
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InChI Identifier | InChI=1S/C31H34O5/c1-22(12-10-14-24(3)21-35-30(33)25-15-5-4-6-16-25)11-9-13-23(2)19-20-27-29(32)26-17-7-8-18-28(26)36-31(27)34/h4-8,11,14-19,32H,9-10,12-13,20-21H2,1-3H3 |
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InChI Key | FBZVXHXOMVZJCO-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 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
- Sesquiterpenoid
- Farsesane sesquiterpenoid
- 4-hydroxycoumarin
- Hydroxycoumarin
- Coumarin
- Benzoate ester
- Benzopyran
- 1-benzopyran
- Benzoic acid or derivatives
- Benzoyl
- Pyranone
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Heteroaromatic compound
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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