CC(C(C(COP([O-])(=O)[O-])O)=O)=O
  Mrv0541 04051518312D          

 13 12  0  0  0  0            999 V2000
   -2.8180   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -0.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    0.2888    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -0.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    1.0388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3743    0.2763    0.0000 O   0  5  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
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
  4  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
M  CHG  2  12  -1  13  -1
M  END
> <DATABASE_ID>
M2MDB006350

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/p-2

> <INCHI_KEY>
DTZHMTDUIGHESZ-UHFFFAOYSA-L

> <FORMULA>
C5H7O7P

> <MOLECULAR_WEIGHT>
210.079

> <EXACT_MASS>
209.994036723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.017719721960763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-(phosphonatooxy)pentane-2,3-dione

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.0234603256666666

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.392246767109783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3660608302300572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.921738393505694

> <JCHEM_POLAR_SURFACE_AREA>
126.79000000000002

> <JCHEM_REFRACTIVITY>
37.91010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-(phosphonatooxy)pentane-2,3-dione

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24233

> <GENERIC_NAME>
(4S)-4-hydroxy-2,3-pentanedione 5-phosphate

$$$$