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:


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Molecular Formula: C4H8O3

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

IUPAC: 3-hydroxybutanoic acid

PubChem Compound (CID): 441
CAS Registry number: 300-85-6 625-71-8
EINECS: 210-908-0 206-099-9
NSC: 3806
PDB Compound ID: 3HL

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,