Mrv1718007121812202D          

 17 14  0  0  0  0            999 V2000
    2.0640    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4042    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    1.0312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2227   -0.5500    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
M  CHG  3   8  -1  16  -1  17   2
M  END
> <DATABASE_ID>
DB14514

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].CC(=O)CCC([O-])=O.CC(=O)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H8O3.Mg/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2

> <INCHI_KEY>
RECCGACJWKEPOU-UHFFFAOYSA-L

> <FORMULA>
C10H14MgO6

> <MOLECULAR_WEIGHT>
254.521

> <EXACT_MASS>
254.06407987

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
10.792386059301254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis(4-oxopentanoate)

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-0.06885744466666677

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.627366923008264

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.321649025460565

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2827110371620964

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
37.925200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium levulinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14514

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002481

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Magnesium levulinate

> <SYNONYMS>
Magnesium diasporal

$$$$