Mrv0541 02241214562D          

 29 24  0  0  0  0            999 V2000
   -1.1147   -1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    1.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -2.4526    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.2310   -2.4526    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.2909   -2.4526    0.0000 Ca  0  2  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  3  27   2  28   2  29   2
M  END
> <DATABASE_ID>
FDB013368

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2

> <INCHI_KEY>
FNAQSUUGMSOBHW-UHFFFAOYSA-N

> <FORMULA>
C12H16Ca3O14

> <MOLECULAR_WEIGHT>
504.481

> <EXACT_MASS>
503.941778685

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.496409822238855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium bis(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>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium bis(citric acid)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013368

> <GENERIC_NAME>
Calcium citrate

$$$$