Mrv1533005141521462D          

 13 12  0  0  0  0            999 V2000
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    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
    0.1105    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  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
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  3   2  -1   8  -1  12  -1
M  END
> <DATABASE_ID>
FDB031109

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3

> <INCHI_KEY>
ZKRDXWTUWPUWEG-UHFFFAOYSA-K

> <FORMULA>
C5H6O7P

> <MOLECULAR_WEIGHT>
209.071

> <EXACT_MASS>
208.986760271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.17206723402699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-(phosphinatomethyl)butanedioate

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-2.3554000000000004

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5698327283949465

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1482253081236466

> <JCHEM_PKA_STRONGEST_BASIC>
-4.150362644476723

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
58.88

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-(phosphinatomethyl)butanedioate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031109

> <GENERIC_NAME>
phosphinomethylmalate

$$$$