Synonyms: β-L-hydroxybutyrate
Compound class:
Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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2
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Rotatable bonds
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2
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Topological polar surface area
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57.53
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Molecular weight
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104.05
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XLogP
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-0.5
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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CC(CC(=O)O)O
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Isomeric SMILES
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C[C@@H](CC(=O)O)O
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InChI
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InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
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InChI Key
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WHBMMWSBFZVSSR-VKHMYHEASA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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