Structure #1
  Mrv1533005251514092D          

 19 18  0  0  0  0            999 V2000
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0881    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
 15  2  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  6 19  1  1  0  0  0
M  CHG  2  12  -1  13  -1
M  END
> <DATABASE_ID>
M2MDB001347

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1

> <INCHI_KEY>
GSXOAOHZAIYLCY-NGJCXOISSA-L

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.12

> <EXACT_MASS>
258.015166092

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.39598999514799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R)-1,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexan-2-one

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.3905979233333325

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516697437637294

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4909754207196326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276329057572926

> <JCHEM_POLAR_SURFACE_AREA>
170.41

> <JCHEM_REFRACTIVITY>
46.191300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-allulose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20540

> <GENERIC_NAME>
D-Allulose-6-phosphate

$$$$