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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Beta-gentiobiose

Graphical representations:

beta-gentiobiose image

Molecular Formula: C12 H22 O11

Natural Isotopic Abundance Mass: 342.29648

Mono-Isotopic Molecular Masses:

  • C12N14: 342.1162115493
  • C13N14: 354.1564696029
  • C12N15: 342.1162115493
  • C13N15: 354.1564696029

InCHi String:

canonical SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O

isomeric SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

PUBCHEM iupac TRADITIONAL NAME
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

PUBCHEM iupac OPENEYE NAME
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

PUBCHEM iupac CAS NAME
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

PubChem Substance (SID):   85165115   11688185   16208044
PubChem Compound (CID):   5460026
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Thomson Pharma 01470155   ChEBI CHEBI:28066   ChemSpider 4573714   DiscoveryGate 5460026   Sigma-Aldrich G3000_SIGMA

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.