Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 03:29:24 UTC |
---|
Updated at | 2022-09-10 03:29:24 UTC |
---|
NP-MRD ID | NP0294787 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2e,6e,10e,14s)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol |
---|
Description | (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol 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. (2e,6e,10e,14s)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol is found in Eupatorium chinense. Based on a literature review very few articles have been published on (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol. |
---|
Structure | C\C(CC\C=C(/C)CC[C@H](O)C(C)(C)O)=C/CC\C(CO)=C/CO InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3/b16-9+,17-8+,18-13+/t19-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H36O4 |
---|
Average Mass | 340.5040 Da |
---|
Monoisotopic Mass | 340.26136 Da |
---|
IUPAC Name | (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol |
---|
Traditional Name | (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C(CC\C=C(/C)CC[C@H](O)C(C)(C)O)=C/CC\C(CO)=C/CO |
---|
InChI Identifier | InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3/b16-9+,17-8+,18-13+/t19-/m0/s1 |
---|
InChI Key | OUNTWVOXOAIJPN-JIKPFOECSA-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
- Long chain fatty alcohol
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- 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 | |
---|