β-L-hydroxybutyric acid   Click here for help

GtoPdb Ligand ID: 4699

Synonyms: β-L-hydroxybutyrate
PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 57.53
Molecular weight 104.05
XLogP -0.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CC(=O)O)O
Isomeric SMILES C[C@@H](CC(=O)O)O
InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
InChI Key WHBMMWSBFZVSSR-VKHMYHEASA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(3S)-3-hydroxybutanoic acid
Synonyms Click here for help
β-L-hydroxybutyrate
Database Links Click here for help
CAS Registry No. 6168-83-8 (source: Scifinder)
ChEBI CHEBI:17290
ChEMBL Ligand CHEMBL1162497
GtoPdb PubChem SID 178101411
PubChem CID 94318
RCSB PDB Ligand 3HL
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