Marvin  04250716252D          

 23 23  0  0  0  0            999 V2000
    3.0000    2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    1.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4289    2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    0.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4289    0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0000   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    0.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5711    0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    1.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5711    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447    2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    2.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7158    3.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0013    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2868    3.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    1.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5723    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  2  1  0  0  0  0
 10  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2  3  1  6  0  0  0
  4  5  1  6  0  0  0
  6  7  1  1  0  0  0
  8  9  1  1  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  1  0  0  0
 18 19  1  6  0  0  0
 20 21  1  6  0  0  0
 22 23  1  6  0  0  0
M  END
> <ID>
CHEBI:27527

> <NAME>
melibiitol

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6732; CHEBI:25181

> <SYNONYM>
Melibiitol; 6-O-alpha-D-Galactosyl-D-glucitol; 6-O-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-alpha-D-galactopyranose; 6-O-(D-gluco-2,3,4,5,6-pentahydroxyhexyl)-alpha-D-galactopyranose

> <IUPAC_NAME>
6-O-(1-deoxy-D-glucitol-1-yl)-alpha-D-galactopyranose

> <FORMULA>
C12H24O11

> <MASS>
344.31236

> <MONOISOTOPIC_MASS>
344.13186

> <CHARGE>
0

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI>
InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1

> <INCHIKEY>
PYZZIILDSAJNLZ-QZNPSGCDSA-N

> <KEGG_COMPOUND_ACCESSION>
C05399

$$$$