Mrv1652305221920482D          

 48 47  0  0  0  0            999 V2000
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   -0.2459   -0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -1.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087    1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    2.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -0.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595   -1.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -1.0706    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2855   -0.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4605    1.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    0.5156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7792   -5.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6522   -4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -4.4344    0.0000 P   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  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
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 32 29  2  0  0  0  0
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 48 46  2  0  0  0  0
 48 47  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021818

> <DATABASE_NAME>
foodb

> <SMILES>
OC(COP(O)(O)=O)C(O)C(O)C(O)C=O.OC(COP(O)(O)=O)C1OC(O)C(O)C1O.OC1OC(COP(O)(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/3C6H13O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5;7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8;7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h2*2-10H,1H2,(H2,11,12,13);1,3-6,8-11H,2H2,(H2,12,13,14)

> <INCHI_KEY>
NVBMVWKTLWOTGR-UHFFFAOYSA-N

> <FORMULA>
C18H39O27P3

> <MOLECULAR_WEIGHT>
780.4073

> <EXACT_MASS>
780.089155578

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91629693960155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]phosphonic acid; [(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]phosphonic acid; [2-hydroxy-2-(3,4,5-trihydroxyoxolan-2-yl)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516682498025262

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4908795560145442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.546147458803291

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-(3,4,5-trihydroxyoxolan-2-yl)ethoxyphosphonic acid glucose 6-phosphate glucose-6-phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021818

> <GENERIC_NAME>
Glucose 6-phosphate

$$$$