Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:44:53 UTC |
---|
Update Date | 2022-03-07 02:53:05 UTC |
---|
HMDB ID | HMDB0031693 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Ethyl (S)-3-hydroxybutyrate glucoside |
---|
Description | Ethyl (S)-3-hydroxybutyrate glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Ethyl (S)-3-hydroxybutyrate glucoside. |
---|
Structure | CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
Ethyl (S)-3-hydroxybutyric acid glucoside | Generator | Ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoic acid | HMDB |
|
---|
Chemical Formula | C12H22O8 |
---|
Average Molecular Weight | 294.2983 |
---|
Monoisotopic Molecular Weight | 294.13146768 |
---|
IUPAC Name | ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate |
---|
Traditional Name | ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3 |
---|
InChI Key | HEBPYQNXDMDRKR-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acyl glycosides |
---|
Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
---|
Alternative Parents | |
---|
Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Sugar acid
- Oxane
- Monosaccharide
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Ethyl (S)-3-hydroxybutyrate glucoside,1TMS,isomer #1 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O | 2250.7 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,1TMS,isomer #2 | CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O | 2228.3 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,1TMS,isomer #3 | CCOC(=O)CC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O | 2223.6 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,1TMS,isomer #4 | CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C | 2222.8 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #1 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O | 2241.0 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #2 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O | 2226.2 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #3 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C | 2217.9 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #4 | CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2238.1 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #5 | CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2232.2 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TMS,isomer #6 | CCOC(=O)CC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2225.5 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,3TMS,isomer #1 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 2241.0 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,3TMS,isomer #2 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 2221.8 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,3TMS,isomer #3 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2211.2 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,3TMS,isomer #4 | CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2223.6 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,4TMS,isomer #1 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2216.1 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,1TBDMS,isomer #1 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O | 2482.7 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,1TBDMS,isomer #2 | CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 2471.1 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,1TBDMS,isomer #3 | CCOC(=O)CC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 2458.3 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,1TBDMS,isomer #4 | CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 2462.0 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #1 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 2704.1 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #2 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 2693.0 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #3 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 2698.9 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #4 | CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 2698.4 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #5 | CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 2705.3 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,2TBDMS,isomer #6 | CCOC(=O)CC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 2698.4 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,3TBDMS,isomer #1 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 2929.3 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,3TBDMS,isomer #2 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 2933.6 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,3TBDMS,isomer #3 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 2920.0 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,3TBDMS,isomer #4 | CCOC(=O)CC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 2917.2 | Semi standard non polar | 33892256 | Ethyl (S)-3-hydroxybutyrate glucoside,4TBDMS,isomer #1 | CCOC(=O)CC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3133.0 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-03mj-5490000000-80fe305f2eae56cf75b2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside GC-MS (4 TMS) - 70eV, Positive | splash10-014i-3100390000-49f5ccc0703cc6d03aa0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 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 (S)-3-hydroxybutyrate glucoside 10V, Positive-QTOF | splash10-00nb-2970000000-9ef828fe698d3386ad15 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 20V, Positive-QTOF | splash10-0159-4910000000-a5963bacdeb9cf43b713 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 40V, Positive-QTOF | splash10-014i-6900000000-a4c2e0623c21cc8f4173 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 10V, Negative-QTOF | splash10-000y-4790000000-09a269815052899bd230 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 20V, Negative-QTOF | splash10-01qi-8930000000-402565d767b7d60cc661 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 40V, Negative-QTOF | splash10-0pc9-9500000000-c74e7a841a67b936c568 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 10V, Negative-QTOF | splash10-0006-3190000000-a2154b8a4670cee08f0f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 20V, Negative-QTOF | splash10-06rl-9520000000-ae198a92926027bf37a5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 40V, Negative-QTOF | splash10-052r-9100000000-f34e65b1f11471a32564 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 10V, Positive-QTOF | splash10-0012-6950000000-3785abbeea0cacb8bbfb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 20V, Positive-QTOF | splash10-000j-9600000000-8b612876fddefe1730ee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl (S)-3-hydroxybutyrate glucoside 40V, Positive-QTOF | splash10-0005-9800000000-32cefd6c8b93b7810e22 | 2021-09-24 | 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 |
|
---|