Mrv1533006011518352D          

 16 16  0  0  0  0            999 V2000
    0.7645   -2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -0.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    1.6829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    2.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    1.2779    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1957    2.0879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2720    0.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -2.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  CHG  2  11  -1  12  -1
M  END
> <DATABASE_ID>
M2MDB006364

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC1OC(O)(COP([O-])([O-])=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2

> <INCHI_KEY>
RHKKZBWRNHGJEZ-UHFFFAOYSA-L

> <FORMULA>
C6H11O9P

> <MOLECULAR_WEIGHT>
258.12

> <EXACT_MASS>
258.015166092

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.382452862603472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.189865965130803

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1613270396969364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814292193362135

> <JCHEM_POLAR_SURFACE_AREA>
162.57

> <JCHEM_REFRACTIVITY>
44.9903

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24247

> <GENERIC_NAME>
β-D-fructofuranose 1-phosphate

$$$$