Mrv1652309042000182D          

 27 28  0  0  1  0            999 V2000
    0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    0.9689    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  2  1  6  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022437

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)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>
LABSPYBHMPDTEL-LIZSDCNHSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55248902220106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895000001

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248730303005783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229090506224631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797433063936

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
79.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,α'-trehalose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022437

> <GENERIC_NAME>
Trehalose 6-phosphate

$$$$