Mrv0541 02241215462D          

 16 12  0  0  0  0            999 V2000
   -0.3304   -1.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -0.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.5983    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.9795    2.5983    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.2883    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  3  14   1  15   1  16   1
M  END
> <DATABASE_ID>
FDB020551

> <DATABASE_NAME>
foodb

> <SMILES>
[K+].[K+].[K+].OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1

> <INCHI_KEY>
QEEAPRPFLLJWCF-UHFFFAOYSA-N

> <FORMULA>
C6H8K3O7

> <MOLECULAR_WEIGHT>
309.4184

> <EXACT_MASS>
308.918123193

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.496409822238855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tripotassium 2-hydroxypropane-1,2,3-tricarboxylic acid

> <JCHEM_LOGP>
-1.3226874519999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tripotassium citric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020551

> <GENERIC_NAME>
Potassium citrate

$$$$