Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2022-09-09 21:02:34 UTC |
---|
Update Date | 2022-09-22 18:35:14 UTC |
---|
HMDB ID | HMDB0341414 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 3-Dehydro-2-deoxygluconic acid |
---|
Description | |
---|
Structure | InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11) |
---|
Synonyms | Value | Source |
---|
3-Dehydro-2-deoxy-D-gluconic acid | Generator |
|
---|
Chemical Formula | C6H10O6 |
---|
Average Molecular Weight | 178.14 |
---|
Monoisotopic Molecular Weight | 178.047738052 |
---|
IUPAC Name | 4,5,6-trihydroxy-3-oxohexanoic acid |
---|
Traditional Name | 4,5,6-trihydroxy-3-oxohexanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | OCC(O)C(O)C(=O)CC(O)=O |
---|
InChI Identifier | InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11) |
---|
InChI Key | CNLFCQPCBQQMHK-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Sugar acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Hexose monosaccharide
- Medium-chain keto acid
- Sugar acid
- Beta-keto acid
- Acyloin
- 1,3-dicarbonyl compound
- Beta-hydroxy ketone
- Monosaccharide
- Keto acid
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carbonyl group
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Not Available | Not Available |
---|
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 Kovats Retention IndicesNot Available |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-Dehydro-2-deoxygluconic acid GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2022-08-08 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Dehydro-2-deoxygluconic acid 10V, Positive-QTOF | splash10-03di-2900000000-642decf396af7b5cc277 | 2015-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Dehydro-2-deoxygluconic acid 20V, Positive-QTOF | splash10-03di-9500000000-1d75fdeb0386f041e732 | 2015-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Dehydro-2-deoxygluconic acid 40V, Positive-QTOF | splash10-06r6-9100000000-910031343a7cd5b307a3 | 2015-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Dehydro-2-deoxygluconic acid 10V, Negative-QTOF | splash10-066r-6900000000-560ccb74a7e1bb8c5090 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Dehydro-2-deoxygluconic acid 20V, Negative-QTOF | splash10-0ab9-9300000000-15062933572e0ceb3f15 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Dehydro-2-deoxygluconic acid 40V, Negative-QTOF | splash10-0ab9-9000000000-4db43b76044f589b7e8f | 2015-09-15 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum |
|
---|