HMDB6603.mol
  Mrv0541 02231220452D          

 24 24  0  0  0  0            999 V2000
   -1.7862   -0.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -1.7531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    1.9594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.7219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    1.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    3.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 11 15  1  6  0  0  0
  2 16  1  6  0  0  0
  3 17  1  6  0  0  0
  4 18  1  6  0  0  0
 18 19  1  0  0  0  0
  1 20  1  1  0  0  0
 10 21  1  1  0  0  0
  8 22  1  1  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2  23  24
M  SBL   1  1  23
M  SMT   1 CHO
M  END
> <DATABASE_ID>
BMDB0006603

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([C@@H](O)C=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8+,9+,10-,11-,12+/m1/s1

> <INCHI_KEY>
YGEHCIVVZVBCLE-AUCXZHPRSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.02992538824583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-5.339196208666666

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.94167066598851

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.628765283459467

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083566760547

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
69.75889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-β-galactopyranosyl glucose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006603

> <GENERIC_NAME>
3-b-Galactopyranosyl glucose

> <SYNONYMS>
3-beta-Galactopyranosyl glucose; 3-O-beta-D-Galactopyranosyl-D-glucose

$$$$