Biological Magnetic Resonance Data Bank

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


Xylitol synonyms

Xylite (sugar); XYLITOL; Newtol; Xylitol; Xyliton; Kannit; Xylite; Klinit; Eutrit


Graphical representations:

Xylitol 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 SMILES: C([C@@H](C([C@@H](CO)O)O)O)O

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


IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   111677726   149920   3669
PubChem Compound (CID):   6912
KEGG: Compound ID   C00379
CAS Registry IDs:   12426-00-5   37191-59-6   7313-55-5   75398-81-1   84709-42-2   87-99-0
PDB Chemical Component   XYL
Miscellaneous Databases and IDs:   CHEBI 17151   EINECS 201-788-0   NSC 25283   Beilstein Handbook Reference 4-01-00-02832

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,