Biological Magnetic Resonance Data Bank

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


Adonitol synonyms

Adonit; Adonite; Adonitol; 1,2,3,4,5-Pentanepentol; Ribitol; Pentitol


Graphical representations:

Adonitol image

View large 3D structure

Molecular Formula: C5 H12 O5

Natural Isotopic Abundance Mass: 152.1457800000

Mono-Isotopic Molecular Masses:

  • C12N14: 152.068473496
  • C13N14: 157.085247685
  • C12N15: 152.068473496
  • C13N15: 157.085247685

InChI String: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

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

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

PubChem Substance (SID):   111677718   841607   153529
PubChem Compound (CID):   827
KEGG: Compound ID   C00474
CAS Registry IDs:   28296-13-1   488-81-3   84709-28-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 15963   EINECS 207-685-7   Beilstein Handbook Reference 4-01-00-02832   NSC 16868

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,