Metabolite β-hydroxybutyrate
- Name
- β-hydroxybutyrate
- Description
- Not Available
- Structure
Structure for β-hydroxybutyrate
- Synonyms
- Not Available
- UNII
- FG2UN5EP9V
- CAS number
- Not Available
- Weight
- Average: 103.098
Monoisotopic: 103.040067665 - Chemical Formula
- C4H7O3
- InChI Key
- WHBMMWSBFZVSSR-UHFFFAOYSA-M
- InChI
- InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1
- IUPAC Name
- 3-hydroxybutanoate
- SMILES
- CC(O)CC([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.66263 predictedDeepCCS 1.0 (2019) [M+H]+ 133.5328 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.42442 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2779512
- ChEBI
- 37054
- Wikipedia
- Beta-Hydroxybutyric_acid
- Predicted Properties
Property Value Source Water Solubility 687.0 mg/mL ALOGPS logP -0.49 ALOGPS logP -0.39 Chemaxon logS 0.75 ALOGPS pKa (Strongest Acidic) 4.41 Chemaxon pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.36 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 34.3 m3·mol-1 Chemaxon Polarizability 9.54 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon