bmse000233 Melibiose at BMRB

Melibiose

Melibiose, pure; Melibiose; D-Melibiose; MELIBIOSE; D-Gal-alpha1->6D-Glucose; D-Glucose, 6-O-alpha-D-galactopyranosyl-; 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose

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

Melibiose

InCHi String:
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
canonical SMILES:
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O

IUPAC: IUPAC systematic
(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

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

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

PubChem Substance (SID):   111677735   154763   7769
PubChem Compound (CID):   11458
KEGG: Compound ID   C05402
CAS Registry IDs:   585-99-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 28053   NSC 2028   EINECS 209-568-6

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.