Mrv1652304202022002D          

 34 36  0  0  1  0            999 V2000
   17.0350  -16.5919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3204  -15.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3204  -17.0045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6059  -15.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6059  -16.5919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7494  -17.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3204  -17.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8914  -17.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8914  -15.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1770  -15.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1770  -17.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1770  -18.2420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4625  -17.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4625  -18.6545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7480  -17.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7480  -18.2420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8914  -18.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4624  -19.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0335  -18.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0335  -17.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3191  -17.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479  -19.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7479  -20.7170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0335  -19.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0335  -21.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3191  -19.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3191  -20.7170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4624  -21.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0335  -21.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045  -21.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045  -19.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901  -19.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0350  -15.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7494  -15.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  6  0  0  0
  3  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 11  8  1  1  0  0  0
 12 17  1  6  0  0  0
 14 18  1  1  0  0  0
 16 19  1  1  0  0  0
 15 20  1  1  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 22 18  1  1  0  0  0
 23 28  1  6  0  0  0
 25 29  1  1  0  0  0
 27 30  1  1  0  0  0
 26 31  1  1  0  0  0
 32 31  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB112369

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16-,17+,18+/m1/s1

> <INCHI_KEY>
ODDPRQJTYDIWJU-OAUIKNEUSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.438

> <EXACT_MASS>
504.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.45859987848992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.959909711727715

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215275799307339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752750818

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.74999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112369

> <GENERIC_NAME>
3-Galactosyllactose

$$$$