Mrv0541 02241222392D          

 16 16  0  0  1  0            999 V2000
   -0.1476   -1.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9323   -1.2277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9323   -0.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073   -2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -0.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -0.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.4224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
  1  4  1  1  0  0  0
  1  2  1  0  0  0  0
  2  5  1  6  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  1  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00878

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1

> <INCHI_KEY>
PMTUDJVZIGZBIX-VRPWFDPXSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.624529480206853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.901860102479728

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8327050924609556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814461224932503

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
47.2337

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-fructose 2-phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00878

> <GENERIC_NAME>
D-fructofuranose 2-phosphate

> <SYNONYMS>
beta-D-Fructofuranose 2-phosphate; beta-D-Fructose 2-phosphate; D-Fructofuranose 2-phosphate; D-Fructose 2-phosphate

$$$$