Mrv1652305221919592D          

 36 35  0  0  0  0            999 V2000
    0.2099   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -2.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -0.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    0.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    1.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    0.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -0.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -4.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -5.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -5.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001202

> <DATABASE_NAME>
foodb

> <SMILES>
OCC(O)C(O)C(O)C(O)C=O.OCC(O)C1OC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/3C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5;7-1-2-3(8)4(9)5(10)6(11)12-2;7-1-3(9)5(11)6(12)4(10)2-8/h2*2-11H,1H2;1,3-6,8-12H,2H2

> <INCHI_KEY>
RSNKOBUPNHZUEV-UHFFFAOYSA-N

> <FORMULA>
C18H36O18

> <MOLECULAR_WEIGHT>
540.4676

> <EXACT_MASS>
540.190164348

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
16.239407826823253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexanal; 5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol; 6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.5683605629999993

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.074417074125122

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.256455078919489

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219876255926

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.3456

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol; d-galactose; dextrose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001202

> <GENERIC_NAME>
D-Mannose

$$$$