Mrv1572004221605562D          

 31 28  0  0  1  0            999 V2000
    0.9141    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4678   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6122   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.1341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6978   -1.8411    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0971   -1.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -0.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7674   -0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.1045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8474   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    1.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -0.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -1.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -0.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    0.1208    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    0.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    0.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  6  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  1  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 14 20  1  6  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
  2 28  1  6  0  0  0
  5 29  1  6  0  0  0
 14 30  1  6  0  0  0
 17 31  1  6  0  0  0
M  CHG  3   9  -1  10  -1  25   2
M  END
> <DATABASE_ID>
CHEM004936

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.[Ca++].[H][C@](O)(CO)[C@@]1([H])OC(=O)C(O)=C1O.[H][C@](O)(CO)[C@@]1([H])OC(=O)C([O-])=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-10H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1

> <INCHI_KEY>
RGJHWLDSRIHFKY-FWCDDDAWSA-L

> <FORMULA>
C12H18CaO14

> <MOLECULAR_WEIGHT>
426.34

> <EXACT_MASS>
426.0322462

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
14.09426001913029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-2,5-dihydrofuran-3,4-bis(olate) (5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one dihydrate

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.9135588756666668

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.18187353605006

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359916949362066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
58.1327

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-2H-furan-3,4-bis(olate) vitamin C dihydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CALCIUM ASCORBATE

> <CAS>
5743-27-1

> <SYNONYMS>
calcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate) dihydrate

$$$$