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:

Glycerol image

View large 3D structure

Molecular Formula: C3 H8 O3

Natural Isotopic Abundance Mass: 92.0938200000

Mono-Isotopic Molecular Masses:

  • C12N14: 92.0473441231
  • C13N14: 95.0574086365
  • C12N15: 92.0473441231
  • C13N15: 95.0574086365

InChI String: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

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

IUPAC: IUPAC systematic

IUPAC traditional: IUPAC cas: IUPAC openeye

PubChem Substance (SID):   85165005   148790   3416
PubChem Compound (CID):   753
KEGG: Compound ID   C00116
CAS Registry IDs:   29796-42-7   30049-52-6   37228-54-9   56-81-5   75398-78-6   78630-16-7   8013-25-0
Miscellaneous Databases and IDs:   CHEBI 17754   FEMA No. 2525   CCRIS 2295   NSC 9230   EINECS 200-289-5   Beilstein Handbook Reference 4-01-00-02751   HSDB 492

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,