Mrv1533005211518442D          

 21 20  0  0  0  0            999 V2000
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8578   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2703    0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4453   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  2  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 17  2  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
  3 19  1  1  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
M  CHG  3  12  -1  14  -1  15  -1
M  END
> <DATABASE_ID>
M2MDB006299

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1

> <INCHI_KEY>
PJWIPEXIFFQAQZ-PUFIMZNGSA-K

> <FORMULA>
C7H10O10P

> <MOLECULAR_WEIGHT>
285.122

> <EXACT_MASS>
285.00280426

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.763715688743606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-(phosphonatooxy)heptanoate

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.5289322136666668

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9174480444633493

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4688872906407804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.271766798649698

> <JCHEM_POLAR_SURFACE_AREA>
190.31

> <JCHEM_REFRACTIVITY>
61.745400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-(phosphonatooxy)heptanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24182

> <GENERIC_NAME>
3-deoxy-D-arabino-heptulosonate-7-phosphate

$$$$