Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 20:19:30 UTC |
---|
Updated at | 2022-09-07 20:19:30 UTC |
---|
NP-MRD ID | NP0255736 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-[(1r,3e,7e,10r)-4,8-dimethyl-10-{[(2e)-2-methylbut-2-enoyl]oxy}cyclodeca-3,7-dien-1-yl]prop-2-enoic acid |
---|
Description | 2-[(1R,3E,7E,10R)-4,8-dimethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}cyclodeca-3,7-dien-1-yl]prop-2-enoic acid belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. 2-[(1r,3e,7e,10r)-4,8-dimethyl-10-{[(2e)-2-methylbut-2-enoyl]oxy}cyclodeca-3,7-dien-1-yl]prop-2-enoic acid is found in Pegolettia senegalensis. Based on a literature review very few articles have been published on 2-[(1R,3E,7E,10R)-4,8-dimethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}cyclodeca-3,7-dien-1-yl]prop-2-enoic acid. |
---|
Structure | C\C=C(/C)C(=O)O[C@@H]1C\C(C)=C\CC\C(C)=C\C[C@@H]1C(=C)C(O)=O InChI=1S/C20H28O4/c1-6-15(4)20(23)24-18-12-14(3)9-7-8-13(2)10-11-17(18)16(5)19(21)22/h6,9-10,17-18H,5,7-8,11-12H2,1-4H3,(H,21,22)/b13-10+,14-9+,15-6+/t17-,18-/m1/s1 |
---|
Synonyms | Value | Source |
---|
2-[(1R,3E,7E,10R)-4,8-Dimethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}cyclodeca-3,7-dien-1-yl]prop-2-enoate | Generator |
|
---|
Chemical Formula | C20H28O4 |
---|
Average Mass | 332.4400 Da |
---|
Monoisotopic Mass | 332.19876 Da |
---|
IUPAC Name | 2-[(1R,3E,7E,10R)-4,8-dimethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}cyclodeca-3,7-dien-1-yl]prop-2-enoic acid |
---|
Traditional Name | 2-[(1R,3E,7E,10R)-4,8-dimethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}cyclodeca-3,7-dien-1-yl]prop-2-enoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C=C(/C)C(=O)O[C@@H]1C\C(C)=C\CC\C(C)=C\C[C@@H]1C(=C)C(O)=O |
---|
InChI Identifier | InChI=1S/C20H28O4/c1-6-15(4)20(23)24-18-12-14(3)9-7-8-13(2)10-11-17(18)16(5)19(21)22/h6,9-10,17-18H,5,7-8,11-12H2,1-4H3,(H,21,22)/b13-10+,14-9+,15-6+/t17-,18-/m1/s1 |
---|
InChI Key | PZZAABXPYNOUPT-YXNLUDTBSA-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 germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Germacrane sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Germacrane sesquiterpenoid
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic 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 | |
---|