Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2012-09-11 17:33:52 UTC |
---|
Update Date | 2022-03-07 02:52:22 UTC |
---|
HMDB ID | HMDB0029968 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Ethyl beta-D-glucopyranoside |
---|
Description | Ethyl beta-D-glucopyranoside, also known as ethyl glucoside or 1-O-ethyl-β-D-glucopyranoside, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on Ethyl beta-D-glucopyranoside. |
---|
Structure | CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1 |
---|
Synonyms | Value | Source |
---|
Ethyl β-D-glucopyranoside | Generator | Ethyl glucoside | HMDB | Ethyl glucoside, (beta-D)-isomer | HMDB | Ethyl glucoside, (D)-isomer | HMDB | 1-O-Ethyl-β-D-glucopyranoside | HMDB | 1-O-Ethyl-beta-D-glucopyranoside | HMDB | Ethyl D-glucopyranoside | HMDB | Ethyl D-glucoside | HMDB | Ethyl beta-D-glucopyranoside | HMDB |
|
---|
Chemical Formula | C8H16O6 |
---|
Average Molecular Weight | 208.21 |
---|
Monoisotopic Molecular Weight | 208.094688235 |
---|
IUPAC Name | (2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
Traditional Name | (2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
CAS Registry Number | 3198-49-0 |
---|
SMILES | CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
---|
InChI Identifier | InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1 |
---|
InChI Key | WYUFTYLVLQZQNH-JAJWTYFOSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | O-glycosyl compounds |
---|
Alternative Parents | |
---|
Substituents | - Hexose monosaccharide
- O-glycosyl compound
- Oxane
- Monosaccharide
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 98 - 100 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Ethyl beta-D-glucopyranoside,1TMS,isomer #1 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 1685.6 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,1TMS,isomer #2 | CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 1646.2 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,1TMS,isomer #3 | CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 1636.8 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,1TMS,isomer #4 | CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 1626.7 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TMS,isomer #1 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O | 1720.5 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TMS,isomer #2 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O | 1729.4 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TMS,isomer #3 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C | 1706.7 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TMS,isomer #4 | CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 1724.4 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TMS,isomer #5 | CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 1727.9 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TMS,isomer #6 | CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 1717.5 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,3TMS,isomer #1 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O | 1806.8 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,3TMS,isomer #2 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C | 1829.9 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,3TMS,isomer #3 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 1800.5 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,3TMS,isomer #4 | CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 1773.3 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,4TMS,isomer #1 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C | 1874.0 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,1TBDMS,isomer #1 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O | 1947.2 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,1TBDMS,isomer #2 | CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 1929.3 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,1TBDMS,isomer #3 | CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 1905.1 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,1TBDMS,isomer #4 | CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 1902.7 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TBDMS,isomer #1 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 2198.9 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TBDMS,isomer #2 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 2199.3 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TBDMS,isomer #3 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 2194.6 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TBDMS,isomer #4 | CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 2193.8 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TBDMS,isomer #5 | CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 2199.5 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,2TBDMS,isomer #6 | CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 2198.5 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,3TBDMS,isomer #1 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 2444.2 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,3TBDMS,isomer #2 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 2478.2 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,3TBDMS,isomer #3 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 2459.2 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,3TBDMS,isomer #4 | CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 2442.4 | Semi standard non polar | 33892256 | Ethyl beta-D-glucopyranoside,4TBDMS,isomer #1 | CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C | 2712.0 | Semi standard non polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 10V, Negative-QTOF | splash10-0a4i-0190000000-df1462c4cfdb5f51f0e2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 20V, Negative-QTOF | splash10-0a4r-9220000000-bea4beda488b56d750b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 40V, Negative-QTOF | splash10-0a4i-9000000000-de838b75a94c4a894910 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 10V, Positive-QTOF | splash10-0a4i-0490000000-4936d8f262060df49022 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 20V, Positive-QTOF | splash10-0bta-9720000000-8481812df077d7c9d693 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 40V, Positive-QTOF | splash10-03di-9000000000-ac66b2fcf0db01d33eb0 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| |
Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Bladder cancer | | details |
|
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB001255 |
---|
KNApSAcK ID | C00037124 |
---|
Chemspider ID | 108559 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 121667 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|