| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-28 09:15:45 UTC |
|---|
| Updated at | 2022-04-28 09:15:45 UTC |
|---|
| NP-MRD ID | NP0064963 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | Wyethic acid |
|---|
| Description | (2Z,6E)-2-[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethylundeca-2,6,10-trienoic acid 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. Wyethic acid is found in Wyethia helenioides. Based on a literature review very few articles have been published on (2Z,6E)-2-[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethylundeca-2,6,10-trienoic acid. |
|---|
| Structure | CC(=C)CC\C=C(/C)CC\C=C(\CC\C=C(/C)CO)C(O)=O InChI=1S/C19H30O3/c1-15(2)8-5-9-16(3)10-6-12-18(19(21)22)13-7-11-17(4)14-20/h9,11-12,20H,1,5-8,10,13-14H2,2-4H3,(H,21,22)/b16-9+,17-11+,18-12- |
|---|
| Synonyms | | Value | Source |
|---|
| (2Z,6E)-2-[(3E)-5-Hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethylundeca-2,6,10-trienoate | Generator |
|
|---|
| Chemical Formula | C19H30O3 |
|---|
| Average Mass | 306.4460 Da |
|---|
| Monoisotopic Mass | 306.21949 Da |
|---|
| IUPAC Name | (2Z,6E)-2-[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethylundeca-2,6,10-trienoic acid |
|---|
| Traditional Name | (2Z,6E)-2-[(3E)-5-hydroxy-4-methylpent-3-en-1-yl]-6,10-dimethylundeca-2,6,10-trienoic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(=C)CC\C=C(/C)CC\C=C(\CC\C=C(/C)CO)C(O)=O |
|---|
| InChI Identifier | InChI=1S/C19H30O3/c1-15(2)8-5-9-16(3)10-6-12-18(19(21)22)13-7-11-17(4)14-20/h9,11-12,20H,1,5-8,10,13-14H2,2-4H3,(H,21,22)/b16-9+,17-11+,18-12- |
|---|
| InChI Key | VAKQGTFWSDSTRI-YXPYYMPNSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | |
|---|