Mrv0541 02241214212D          

 31 28  0  0  0  0            999 V2000
    3.1659    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    2.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    1.5227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    3.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    3.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -2.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -0.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    3.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -3.8469    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -0.2402    0.0000 C   0  0  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
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  24   2
M  END
> <DATABASE_ID>
FDB012193

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2

> <INCHI_KEY>
FAPWYRCQGJNNSJ-UHFFFAOYSA-N

> <FORMULA>
C18H34CaN2O10

> <MOLECULAR_WEIGHT>
478.548

> <EXACT_MASS>
478.183936473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.915824017302548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid)

> <JCHEM_LOGP>
-1.3553751066666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685728183953426

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3547414254714205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632571373

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
51.51109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(DL-pantothenic acid)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012193

> <GENERIC_NAME>
Calcium pantothenate

$$$$