Mrv0541 02231220512D          

 27 28  0  0  1  0            999 V2000
    1.5399    0.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5399    1.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2481    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9699    0.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481   -0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1960    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6781    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6119   -1.4713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8215   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0350    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -0.3541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  4  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024078

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1

> <INCHI_KEY>
ITPHOIFCAFNCLL-QKKXKWKRSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
35.551726727668104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248732816920882

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148950991595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493657530385395

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
79.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024078

> <GENERIC_NAME>
Lactose 6-phosphate

$$$$