Mrv1652305062021452D          

 27 28  0  0  1  0            999 V2000
    0.8113    8.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    8.0921    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    7.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    8.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    7.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    6.0812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    5.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    4.6835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6320    3.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    3.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8515    2.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7716    2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2866    1.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    2.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2680    3.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    3.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    4.8551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2460    4.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    5.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7558    5.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    6.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6518    7.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 13 18  1  1  0  0  0
 18 19  1  0  0  0  0
 11 20  1  6  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0109753

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
WQQSIXKPRAUZJL-UGDNZRGBSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.664440139379714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.652400995000001

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248729452152043

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229083531744251

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4558260660636853

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
79.647

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose-6-phosphate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109753

> <GENERIC_NAME>
Sucrose-6-Phosphate

$$$$