Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 08:41:15 UTC |
---|
Updated at | 2022-09-10 08:41:15 UTC |
---|
NP-MRD ID | NP0297907 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 8-hydroxy-2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methylocta-2,6-dien-1-yl acetate |
---|
Description | 8-Hydroxy-2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methylocta-2,6-dien-1-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 8-hydroxy-2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methylocta-2,6-dien-1-yl acetate is found in Arctotis venusta. Based on a literature review very few articles have been published on 8-hydroxy-2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methylocta-2,6-dien-1-yl acetate. |
---|
Structure | CC(=O)OCC(CCC=C(C)CO)=CCCC(C)=CCO InChI=1S/C17H28O4/c1-14(10-11-18)6-4-8-17(13-21-16(3)20)9-5-7-15(2)12-19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3 |
---|
Synonyms | Value | Source |
---|
8-Hydroxy-2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methylocta-2,6-dien-1-yl acetic acid | Generator |
|
---|
Chemical Formula | C17H28O4 |
---|
Average Mass | 296.4070 Da |
---|
Monoisotopic Mass | 296.19876 Da |
---|
IUPAC Name | 8-hydroxy-2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methylocta-2,6-dien-1-yl acetate |
---|
Traditional Name | 8-hydroxy-2-(5-hydroxy-4-methylpent-3-en-1-yl)-6-methylocta-2,6-dien-1-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OCC(CCC=C(C)CO)=CCCC(C)=CCO |
---|
InChI Identifier | InChI=1S/C17H28O4/c1-14(10-11-18)6-4-8-17(13-21-16(3)20)9-5-7-15(2)12-19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3 |
---|
InChI Key | XTYOANOPYVEUBI-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 | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Sesquiterpenoid
- Farsesane sesquiterpenoid
- Fatty alcohol ester
- Fatty alcohol
- Fatty acyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Primary alcohol
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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 | |
---|