BMRB

Biological Magnetic Resonance Data Bank


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

arbutin

Graphical representations:

arbutin image

Molecular Formula: C12 H16 O7

Natural Isotopic Abundance Mass: 272.25124

Mono-Isotopic Molecular Masses:

  • C12N14: 272.0896028683
  • C13N14: 284.1298609219
  • C12N15: 272.0896028683
  • C13N15: 284.1298609219

InCHi String: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

canonical SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O

isomeric SMILES: C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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

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

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

PubChem Substance (SID):   85165161   1181570   26613290
PubChem Compound (CID):   440936
KEGG: Compound ID   C06186
CAS Registry IDs:   497-76-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich A4256_SIGMA   CambridgeSoft Corporation 677   Emory University Molecular Libraries Screening Center SPECTRUM300539   ZINC ZINC00518554   ChemSpider 389765   NIAID 009897   MMCD cq_03485   MDL MFCD00016915

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.