Mrv0541 02241221272D          

 33 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3754    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3767    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  9 33  1  0  0  0  0
M  CHG  3   1   2   2  -1  17  -1
M  END
> <DATABASE_ID>
FDB009056

> <DATABASE_NAME>
foodb

> <SMILES>
[Ca++].COC1=CC(CCCS([O-])(=O)=O)=CC=C1OC(CC1=CC=CC(OC)=C1O)CS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2

> <INCHI_KEY>
RYAGRZNBULDMBW-UHFFFAOYSA-L

> <FORMULA>
C20H24CaO10S2

> <MOLECULAR_WEIGHT>
528.607

> <EXACT_MASS>
528.043679523

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.91088812985163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.966131615

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.8615636565570179

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.466134542726211

> <JCHEM_PKA_STRONGEST_BASIC>
-4.429208138444925

> <JCHEM_POLAR_SURFACE_AREA>
162.31999999999996

> <JCHEM_REFRACTIVITY>
113.47510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009056

> <GENERIC_NAME>
Calcium lignosulfonate

$$$$