Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

3-Hydroxybutyrate image

View large 3D structure

Molecular Formula: C4 H8 O3

Natural Isotopic Abundance Mass: 104.1045200000

Mono-Isotopic Molecular Masses:

  • C12N14: 104.047344123
  • C13N14: 108.060763474
  • C12N15: 104.047344123
  • C13N15: 108.060763474

InChI String: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

isomeric and canonical SMILES: CC(CC(=O)O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
3-hydroxybutanoic acid

PubChem Substance (SID):   85164987   152509
PubChem Compound (CID):   441
KEGG: Compound ID   n/a
CAS Registry IDs:   300-85-6   625-71-8
PDB Chemical Component   3HL
Miscellaneous Databases and IDs:   EINECS 210-908-0   EINECS 206-099-9   NSC 3806

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,