| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-05 11:23:13 UTC |
|---|
| Updated at | 2022-09-05 11:23:13 UTC |
|---|
| NP-MRD ID | NP0212656 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1e,5e,9e)-2-[(1e)-2-(acetyloxy)ethenyl]-6,10-dimethyl-14-methylidene-12,15-dioxopentadeca-1,5,9-trien-1-yl acetate |
|---|
| Description | (1E,5E,9E)-2-[(E)-2-(acetyloxy)ethenyl]-6,10-dimethyl-14-methylidene-12,15-dioxopentadeca-1,5,9-trien-1-yl acetate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. (1e,5e,9e)-2-[(1e)-2-(acetyloxy)ethenyl]-6,10-dimethyl-14-methylidene-12,15-dioxopentadeca-1,5,9-trien-1-yl acetate is found in Chlorodesmis fastigiata. Based on a literature review very few articles have been published on (1E,5E,9E)-2-[(E)-2-(acetyloxy)ethenyl]-6,10-dimethyl-14-methylidene-12,15-dioxopentadeca-1,5,9-trien-1-yl acetate. |
|---|
| Structure | CC(=O)O\C=C\C(\CC\C=C(/C)CC\C=C(/C)CC(=O)CC(=C)C=O)=C\OC(C)=O InChI=1S/C24H32O6/c1-18(8-6-10-19(2)14-24(28)15-20(3)16-25)9-7-11-23(17-30-22(5)27)12-13-29-21(4)26/h9-10,12-13,16-17H,3,6-8,11,14-15H2,1-2,4-5H3/b13-12+,18-9+,19-10+,23-17+ |
|---|
| Synonyms | | Value | Source |
|---|
| (1E,5E,9E)-2-[(e)-2-(Acetyloxy)ethenyl]-6,10-dimethyl-14-methylidene-12,15-dioxopentadeca-1,5,9-trien-1-yl acetic acid | Generator |
|
|---|
| Chemical Formula | C24H32O6 |
|---|
| Average Mass | 416.5140 Da |
|---|
| Monoisotopic Mass | 416.21989 Da |
|---|
| IUPAC Name | (1E,5E,9E)-2-[(E)-2-(acetyloxy)ethenyl]-6,10-dimethyl-14-methylidene-12,15-dioxopentadeca-1,5,9-trien-1-yl acetate |
|---|
| Traditional Name | (1E,5E,9E)-2-[(E)-2-(acetyloxy)ethenyl]-6,10-dimethyl-14-methylidene-12,15-dioxopentadeca-1,5,9-trien-1-yl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(=O)O\C=C\C(\CC\C=C(/C)CC\C=C(/C)CC(=O)CC(=C)C=O)=C\OC(C)=O |
|---|
| InChI Identifier | InChI=1S/C24H32O6/c1-18(8-6-10-19(2)14-24(28)15-20(3)16-25)9-7-11-23(17-30-22(5)27)12-13-29-21(4)26/h9-10,12-13,16-17H,3,6-8,11,14-15H2,1-2,4-5H3/b13-12+,18-9+,19-10+,23-17+ |
|---|
| InChI Key | YUQNPKXGOPEQOH-UBTYXZGTSA-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 acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Diterpenoids |
|---|
| Direct Parent | Acyclic diterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Acyclic diterpenoid
- Fatty aldehyde
- Fatty acyl
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated aldehyde
- Enol ester
- Enal
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Aldehyde
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic 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 | |
|---|