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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Phenyl Beta-D-glucoside

Graphical representations:

Phenyl beta-D-glucoside image

Molecular Formula: C12 H16 O6

Natural Isotopic Abundance Mass: 256.25184

Mono-Isotopic Molecular Masses:

  • C12N14: 256.0946882462
  • C13N14: 268.1349462998
  • C12N15: 256.0946882462
  • C13N15: 268.1349462998

InCHi String:

canonical SMILES: C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O

isomeric SMILES: C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol

PUBCHEM iupac TRADITIONAL NAME
(2R,3S,4S,5R,6S)-2-methylol-6-phenoxy-tetrahydropyran-3,4,5-triol

PUBCHEM iupac OPENEYE NAME
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol

PUBCHEM iupac SYSTEMATIC NAME
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol

PubChem Substance (SID):   111677895   5995   813190
PubChem Compound (CID):   65080
KEGG: Compound ID   C03097
CAS Registry IDs:   1464-44-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 62505-72-0   MMCD cq_01874   BioCyc CPD0-1667   NIAID 186138   ZINC ZINC04096022

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.