Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110738 |
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Identification |
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Name: |
(R)-3-hydroxybutanoate |
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Description: | The conjugate base of (R)-3-hydroxybutyric acid. |
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Structure |
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Synonyms: | -
D-3-hydroxybutyrate
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D-β-hydroxybutyrate
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(R)-3-hydroxybutanoic acid
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(R)-3-hydroxybutyric acid
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β-hydroxybutyric acid
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b-hydroxybutyric acid
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(R)-3-hydroxybutyrate
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Chemical Formula: |
C4H7O3
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Average Molecular Weight: |
103.1 |
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Monoisotopic Molecular
Weight: |
104.0473441231 |
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InChI Key: |
WHBMMWSBFZVSSR-GSVOUGTGSA-M |
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InChI: |
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 |
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CAS
number: |
300-85-6 |
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IUPAC Name: | (3R)-3-hydroxybutanoate |
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Traditional IUPAC Name: |
3 hydroxybutyrate |
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SMILES: | CC(CC([O-])=O)O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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Kingdom |
Organic compounds |
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Super Class | Organic acids and derivatives |
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Class |
Hydroxy acids and derivatives |
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Sub Class | Beta hydroxy acids and derivatives |
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Direct Parent |
Beta hydroxy acids and derivatives |
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Alternative Parents |
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Substituents |
- Short-chain hydroxy acid
- Beta-hydroxy acid
- Fatty acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic anion
- Aliphatic acyclic compound
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Molecular Framework |
Aliphatic acyclic compounds |
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External Descriptors |
- 3-hydroxy fatty acid anion (CHEBI:37054)
- a small molecule (D-3-HYDROXY-BUTYRATE)
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Physical Properties |
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State: |
Solid |
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Charge: | -1 |
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Melting point: |
46 °C |
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Experimental Properties: |
Property | Value | Reference |
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Melting Point | 46 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 444 mg/mL | Not Available | LogP | Not Available | Not Available |
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Predicted Properties |
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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
Not Available |
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Spectra |
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Spectra: |
Spectrum Type | Description | Splash Key | |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | splash10-0002-0900000000-92be5c49a099fe1d9865 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | splash10-01ot-1920000000-c93138bf9d35643fef30 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS) | splash10-00dj-8900000000-e632e14fb4be28bdb786 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (2 TMS) | splash10-014l-1900000000-e192caba63f034040624 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated) | splash10-0a4i-9200000000-4156904e7472b5e97249 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated) | splash10-0a4i-9300000000-505ae46abb0c49c78b1e | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated) | splash10-0zfr-9600000000-dfed69c37c1a4d794440 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative | splash10-0zfr-4900000000-537084557f5986f16b31 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available |
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MS | Mass Spectrum (Electron Ionization) | splash10-0007-9000000000-7fc414806153ebd8822c | View in MoNA |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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2D NMR | [1H,1H] 2D NMR Spectrum | Not Available |
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2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
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References |
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References: |
- Tseng HC, Martin CH, Nielsen DR, Prather KL (2009)Metabolic engineering of Escherichia coli for enhanced production of (R)- and (S)-3-hydroxybutyrate. Applied and environmental microbiology 75, Pubmed: 19304817
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Synthesis Reference: |
Yang, Wenling; Ma, Peisheng; Wang, Jianing; Wang, Chunfang; Li, Haixia. Study on the process of chemical synthesis of 3-hydroxybutyric acid. Huaxue Gongcheng (Xi'an, China) (2002), 30(5), 74-78. |
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Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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External Links: |
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