Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-05 00:42:25 UTC |
---|
Updated at | 2022-09-05 00:42:25 UTC |
---|
NP-MRD ID | NP0204910 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3r,8s,9z)-3-(acetyloxy)pentadeca-1,9,14-trien-4,6-diyn-8-yl acetate |
---|
Description | (3R,8S,9Z)-3-(acetyloxy)pentadeca-1,9,14-trien-4,6-diyn-8-yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. (3r,8s,9z)-3-(acetyloxy)pentadeca-1,9,14-trien-4,6-diyn-8-yl acetate is found in Helianthus annuus. Based on a literature review very few articles have been published on (3R,8S,9Z)-3-(acetyloxy)pentadeca-1,9,14-trien-4,6-diyn-8-yl acetate. |
---|
Structure | CC(=O)O[C@H](C=C)C#CC#C[C@@H](OC(C)=O)\C=C/CCCC=C InChI=1S/C19H22O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h5-6,10,14,18-19H,1-2,7-9H2,3-4H3/b14-10-/t18-,19+/m1/s1 |
---|
Synonyms | Value | Source |
---|
(3R,8S,9Z)-3-(Acetyloxy)pentadeca-1,9,14-trien-4,6-diyn-8-yl acetic acid | Generator |
|
---|
Chemical Formula | C19H22O4 |
---|
Average Mass | 314.3810 Da |
---|
Monoisotopic Mass | 314.15181 Da |
---|
IUPAC Name | (3R,8S,9Z)-3-(acetyloxy)pentadeca-1,9,14-trien-4,6-diyn-8-yl acetate |
---|
Traditional Name | (3R,8S,9Z)-3-(acetyloxy)pentadeca-1,9,14-trien-4,6-diyn-8-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)O[C@H](C=C)C#CC#C[C@@H](OC(C)=O)\C=C/CCCC=C |
---|
InChI Identifier | InChI=1S/C19H22O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h5-6,10,14,18-19H,1-2,7-9H2,3-4H3/b14-10-/t18-,19+/m1/s1 |
---|
InChI Key | BUMLZGQMIFTHPN-AZRNIUEDSA-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 fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty alcohol esters |
---|
Direct Parent | Fatty alcohol esters |
---|
Alternative Parents | |
---|
Substituents | - Fatty alcohol ester
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
---|