Biological Magnetic Resonance Data Bank

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

Alpha,beta Xylose Acetate

Alpha,beta Xylose Acetate synonyms

A + B Xylose Acetate


Graphical representations:

alpha,beta Xylose Acetate image

View large 3D structure

Molecular Formula: C13 H18 O9

Natural Isotopic Abundance Mass: 318.27662

Mono-Isotopic Molecular Masses:

  • C12N14: 318.0950821767
  • C13N14: 331.1386950681
  • C12N15: 318.0950821767
  • C13N15: 331.1386950681

InChI String: InChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13+/m1/s1

Canonical and Isomeric SMILES: CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(C)=O)OC(C)=O)OC(C)=O

A + B Xylose Acetate

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 122
Miscellaneous Databases and IDs:   n/a

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,