Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-11 03:22:50 UTC |
---|
Updated at | 2022-09-11 03:22:50 UTC |
---|
NP-MRD ID | NP0309070 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 6-ethenyl-7-hydroxy-6-methyl-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-tetrahydro-3ah-1-benzofuran-4-yl 2-methylbut-2-enoate |
---|
Description | 6-Ethenyl-7-hydroxy-6-methyl-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-octahydro-1-benzofuran-4-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 6-ethenyl-7-hydroxy-6-methyl-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-tetrahydro-3ah-1-benzofuran-4-yl 2-methylbut-2-enoate is found in Zinnia peruviana. 6-Ethenyl-7-hydroxy-6-methyl-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-octahydro-1-benzofuran-4-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC=C(C)C(=O)OC1C2C(OC(=O)C2=C)C(O)C(C)(C=C)C1C(=C)C=O InChI=1S/C20H24O6/c1-7-10(3)18(23)25-15-13-12(5)19(24)26-16(13)17(22)20(6,8-2)14(15)11(4)9-21/h7-9,13-17,22H,2,4-5H2,1,3,6H3 |
---|
Synonyms | Value | Source |
---|
6-Ethenyl-7-hydroxy-6-methyl-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-octahydro-1-benzofuran-4-yl 2-methylbut-2-enoic acid | Generator |
|
---|
Chemical Formula | C20H24O6 |
---|
Average Mass | 360.4060 Da |
---|
Monoisotopic Mass | 360.15729 Da |
---|
IUPAC Name | 6-ethenyl-7-hydroxy-6-methyl-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-octahydro-1-benzofuran-4-yl 2-methylbut-2-enoate |
---|
Traditional Name | 6-ethenyl-7-hydroxy-6-methyl-3-methylidene-2-oxo-5-(3-oxoprop-1-en-2-yl)-tetrahydro-3aH-1-benzofuran-4-yl 2-methylbut-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC=C(C)C(=O)OC1C2C(OC(=O)C2=C)C(O)C(C)(C=C)C1C(=C)C=O |
---|
InChI Identifier | InChI=1S/C20H24O6/c1-7-10(3)18(23)25-15-13-12(5)19(24)26-16(13)17(22)20(6,8-2)14(15)11(4)9-21/h7-9,13-17,22H,2,4-5H2,1,3,6H3 |
---|
InChI Key | QBUQVCHSAZLAGJ-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Terpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Terpene lactone
- Elemane sesquiterpenoid
- Sesquiterpenoid
- Benzofuran
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Gamma butyrolactone
- Alpha,beta-unsaturated aldehyde
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Enal
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Aldehyde
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|