Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-08 00:59:38 UTC |
---|
Updated at | 2022-09-08 00:59:38 UTC |
---|
NP-MRD ID | NP0259204 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {5-[(2,4-dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl}methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetate |
---|
Description | {5-[(2,4-Dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl}methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetate belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on {5-[(2,4-dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl}methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetate (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881). |
---|
Structure | CCC=CCC1C(CC(=O)OCC2C(C)OC(OCC3C(C)OC(=O)C3C)C2C)CCC1=O InChI=1S/C26H40O7/c1-6-7-8-9-20-19(10-11-23(20)27)12-24(28)30-13-22-16(3)26(33-18(22)5)31-14-21-15(2)25(29)32-17(21)4/h7-8,15-22,26H,6,9-14H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
{5-[(2,4-dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl}methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetic acid | Generator |
|
---|
Chemical Formula | C26H40O7 |
---|
Average Mass | 464.5990 Da |
---|
Monoisotopic Mass | 464.27740 Da |
---|
IUPAC Name | {5-[(2,4-dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl}methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetate |
---|
Traditional Name | {5-[(2,4-dimethyl-5-oxooxolan-3-yl)methoxy]-2,4-dimethyloxolan-3-yl}methyl [3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC=CCC1C(CC(=O)OCC2C(C)OC(OCC3C(C)OC(=O)C3C)C2C)CCC1=O |
---|
InChI Identifier | InChI=1S/C26H40O7/c1-6-7-8-9-20-19(10-11-23(20)27)12-24(28)30-13-22-16(3)26(33-18(22)5)31-14-21-15(2)25(29)32-17(21)4/h7-8,15-22,26H,6,9-14H2,1-5H3 |
---|
InChI Key | ZFWVWJMEIUIICD-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Lineolic acids and derivatives |
---|
Direct Parent | Jasmonic acids |
---|
Alternative Parents | |
---|
Substituents | - Jasmonic acid
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic 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 | |
---|