BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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D-Allose

D-Allose synonyms

D-Allose

Wikipedia:

Graphical representations:

D-Allose image

View large 3D structure

Molecular Formula: C6 H12 O6

Natural Isotopic Abundance Mass: 180.1558800000

Mono-Isotopic Molecular Masses:

  • C12N14: 180.063388118
  • C13N14: 186.083517145
  • C12N15: 180.063388118
  • C13N15: 186.083517145

InChI String: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1

isomeric SMILES: C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O

canonical SMILES: C(C1C(C(C(C(O1)O)O)O)O)O

IUPAC: IUPAC systematic
(3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

IUPAC traditional
(3R,4R,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol

IUPAC cas: IUPAC openeye
(3R,4R,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

PubChem Substance (SID):   85164862   4657
PubChem Compound (CID):   439507
KEGG: Compound ID   C01487
CAS Registry IDs:   2595-97-3
PDB Chemical Component   ALL
Miscellaneous Databases and IDs:   CHEBI 17393

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, https://www.nature.com/articles/sdata201773