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:

Dihydroxyacetone image

View large 3D structure

Molecular Formula: C3 H6 O3

Natural Isotopic Abundance Mass: 90.0779400000

Mono-Isotopic Molecular Masses:

  • C12N14: 90.0316940589
  • C13N14: 93.0417585723
  • C12N15: 90.0316940589
  • C13N15: 93.0417585723

InChI String: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

isomeric and canonical SMILES: C(C(=O)CO)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164973   150342   3484
PubChem Compound (CID):   670
KEGG: Compound ID   C00184
CAS Registry IDs:   96-26-4
PDB Chemical Component   2HA
Miscellaneous Databases and IDs:   CHEBI 16016   Beilstein Handbook Reference 4-01-00-04119   CCRIS 4899   NSC 24343   EINECS 202-494-5

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,