Mrv0541 04051518372D          

 13 12  0  0  0  0            999 V2000
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5723    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -3.1598    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  2  0  0  0  0
  3 12  1  0  0  0  0
  2 13  2  0  0  0  0
M  CHG  2   8  -1  10  -1
M  END
> <DATABASE_ID>
M2MDB006351

> <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/h5,8H,2H2,1H3,(H2,9,10,11)/p-2

> <INCHI_KEY>
AKHNGSPNHAFBII-UHFFFAOYSA-L

> <FORMULA>
C5H7O7P

> <MOLECULAR_WEIGHT>
210.079

> <EXACT_MASS>
209.994036723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.873474087151559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1-(phosphonatooxy)pentane-2,4-dione

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.3278387609999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.198682453531147

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.168833338809005

> <JCHEM_PKA_STRONGEST_BASIC>
-4.293448279014773

> <JCHEM_POLAR_SURFACE_AREA>
126.79000000000002

> <JCHEM_REFRACTIVITY>
37.75990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-(phosphonatooxy)pentane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24234

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

$$$$