Identification |
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YMDB ID | YMDB01559 |
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Name | 2-Hydroxyvalerate |
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Species | Saccharomyces cerevisiae |
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Strain | Brewer's yeast |
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Description | 2-Hydroxyvaleric acid, also known as a-hydroxy-N-valerate or (+-)-2-hydroxypentanoate, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. 2-Hydroxyvaleric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | |
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Synonyms | - (+-)-2-Hydroxypentanoate
- (+-)-2-Hydroxypentanoic acid
- (S)-2-Hydroxyvaleric acid
- 2-Hydroxy-pentanoate
- 2-Hydroxy-pentanoic acid
- 2-Hydroxypentanoate
- 2-Hydroxypentanoic acid
- 2-Hydroxyvalerate
- 2-Hydroxyvaleric acid
- a-Hydroxy-N-valerate
- a-Hydroxy-N-valeric acid
- a-Hydroxyvalerate
- a-Hydroxyvaleric acid
- alpha-Hydroxy-N-valerate
- alpha-Hydroxy-N-valeric acid
- alpha-Hydroxyvalerate
- alpha-Hydroxyvaleric acid
- DL-2-Hydroxy valerate
- α-hydroxy-N-valerate
- α-hydroxy-N-valeric acid
- α-hydroxyvalerate
- α-hydroxyvaleric acid
- DL-2-Hydroxy valeric acid
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CAS number | 617-31-2 |
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Weight | Average: 118.1311 Monoisotopic: 118.062994186 |
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InChI Key | JRHWHSJDIILJAT-UHFFFAOYSA-N |
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InChI | InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) |
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IUPAC Name | 2-hydroxypentanoic acid |
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Traditional IUPAC Name | pentanoic acid, 2-hydroxy- |
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Chemical Formula | C5H10O3 |
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SMILES | CCCC(O)C(O)=O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Hydroxy fatty acids |
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Alternative Parents | |
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Substituents | - Branched fatty acid
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Solid |
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Charge | 0 |
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Melting point | 34 °C |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | Not Available | PhysProp | LogP | 0.45 [SANGSTER (1993)] | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | Not Available |
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Organoleptic Properties | Not Available |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Not Available |
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SMPDB Reactions | Not Available |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Intracellular Concentration | Substrate | Growth Conditions | Strain | Citation |
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3035 ± 152 µM | YEB media with 0.5 mM glucose | aerobic | Brewer's yeast | Experimentally Determined Not Available | Conversion Details Here |
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Extracellular Concentrations | Not Available |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-000t-1900000000-d70300be52196291976d | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-000t-1900000000-d70300be52196291976d | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00bc-9000000000-8ef25031872550bc4b5a | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00g1-9520000000-c9d4fd57ae20696954b7 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-01b9-5900000000-01385a49616d72e0af48 | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gb9-5900000000-3d71ffe5b1c985dfc9cc | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fdo-9200000000-659ff4c4697dba592584 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-96838793607ef6f63efe | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-5900000000-a4fc27ef3911175a0401 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9200000000-59dd4da8ca2bf68da3f1 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fu-9000000000-bc0895fffaa6399f624b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-4900000000-2614517a07efec2cf55f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ba-9300000000-a44dada0b4de6fdaa3d5 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-e3ae3abd89704d8b4660 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9100000000-97bcc465197c4cce0de9 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-2cfc42755749c6d13ccc | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-5b66cfecc9e0301583d4 | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer |
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References |
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References: | - Castrillo, J. I., Zeef, L. A., Hoyle, D. C., Zhang, N., Hayes, A., Gardner, D. C., Cornell, M. J., Petty, J., Hakes, L., Wardleworth, L., Rash, B., Brown, M., Dunn, W. B., Broadhurst, D., O'Donoghue, K., Hester, S. S., Dunkley, T. P., Hart, S. R., Swainston, N., Li, P., Gaskell, S. J., Paton, N. W., Lilley, K. S., Kell, D. B., Oliver, S. G. (2007). "Growth control of the eukaryote cell: a systems biology study in yeast." J Biol 6:4.17439666
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Synthesis Reference: | Not Available |
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External Links: | Resource | Link |
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CHEBI ID | 60647 | HMDB ID | HMDB01863 | Pubchem Compound ID | 98009 | Kegg ID | Not Available | ChemSpider ID | 88482 | FOODB ID | FDB022717 | Wikipedia ID | Not Available | BioCyc ID | Not Available |
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