BMRB

Biological Magnetic Resonance Data Bank


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

Raffinose

Graphical representations:

Raffinose image

Molecular Formula: C18 H32 O16

Natural Isotopic Abundance Mass: 504.4370800000

Mono-Isotopic Molecular Masses:

  • C12N14: 504.169034981
  • C13N14: 522.229422061
  • C12N15: 504.169034981
  • C13N15: 522.229422061

InCHi String:

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@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O

canonical SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O

IUPAC: IUPAC systematic
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol

IUPAC traditional
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

IUPAC cas: IUPAC openeye
(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

PubChem Substance (SID):   85165032   3775
PubChem Compound (CID):   439242
KEGG: Compound ID   C00492
CAS Registry IDs:   512-69-6
PDB Chemical Component   RAF
Miscellaneous Databases and IDs:   CHEBI 16634

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.