BMRB

Biological Magnetic Resonance Data Bank


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

D-Trehalose

Graphical representations:

D-Trehalose image

Molecular Formula: C12 H22 O11

Natural Isotopic Abundance Mass: 342.2964800000

Mono-Isotopic Molecular Masses:

  • C12N14: 342.116211549
  • C13N14: 354.156469603
  • C12N15: 342.116211549
  • C13N15: 354.156469603

InCHi String: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

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

canonical SMILES: C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

IUPAC
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-triol

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

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

PubChem Substance (SID):   85164957   150495   4320
PubChem Compound (CID):   7427
KEGG: Compound ID   C01083
CAS Registry IDs:   99-20-7
PDB Chemical Component   TRE
Miscellaneous Databases and IDs:   CHEBI 16551   NSC 2093   EINECS 202-739-6

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.