Mrv0541 02241216172D          

 11  9  0  0  0  0            999 V2000
   -0.7122   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1127   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.7837    0.0000 Mg  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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  3   3  -1   4  -1  11   2
M  END
> <DATABASE_ID>
CHEM006356

> <DATABASE_NAME>
chemdb

> <SMILES>
[Mg++].OCC(O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P.Mg/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2

> <INCHI_KEY>
BHJKUVVFSKEBEX-UHFFFAOYSA-L

> <FORMULA>
C3H7MgO6P

> <MOLECULAR_WEIGHT>
194.363

> <EXACT_MASS>
193.983066366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.931555203726292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion 3-(phosphonatooxy)propane-1,2-diol

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.533552281214722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
29.145599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion glycerol 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MAGNESIUM GLYCEROPHOSPHATE

> <CAS>
927-20-8

> <SYNONYMS>
(±)-Glycerol 1-monophosphate Mg salt (1:1)

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