Mrv1652312081619472D          

 35 32  0  0  1  0            999 V2000
   -1.5521    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    1.5993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8377    0.7743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1702    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -1.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    0.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -1.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -1.0764    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -0.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.8969    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7007   -0.9902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6144    0.5443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1232    2.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    2.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    1.6854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1865    0.8604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8539    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7483   -1.8302    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -2.1658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9947   -1.4947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6385    0.6304    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4720    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9010    2.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527   -2.7174    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.9040    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    1.3990    0.7993    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  6  0  0  0
  1 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 30  1  0  0  0  0
 18 31  1  1  0  0  0
 17 32  1  0  0  0  0
M  CHG  8  12  -1  13  -1  14  -1  28  -1  29  -1  30  -1  33   2  34   2
M  CHG  1  35   2
M  END
> <DATABASE_ID>
DBSALT001594

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].[Mg++].[Mg++].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1[O-].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/2C6H9O9P.3Mg/c2*7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;;/h2*2,4,7-9H,1H2,(H2,11,12,13);;;/q;;3*+2/p-6/t2*2-,4+;;;/m00.../s1

> <INCHI_KEY>
PBSRSWFGYPZDAU-FFIPNUABSA-H

> <FORMULA>
C12H12Mg3O18P2

> <MOLECULAR_WEIGHT>
579.073

> <EXACT_MASS>
577.90501264

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
18.344730142353775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimagnesium(2+) ion bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-(phosphonooxy)-2,5-dihydrofuran-3-olate)

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-2.5674240213333324

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9239157799367055

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8142347735039781

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797293083772205

> <JCHEM_POLAR_SURFACE_AREA>
162.23999999999998

> <JCHEM_REFRACTIVITY>
56.2119

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimagnesium(2+) ion bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-(phosphonooxy)-2H-furan-3-olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001594

> <NAME>
Magnesium ascorbyl phosphate

> <DRUG_DRUGBANK_ID>
DB11352

> <DRUG_NAME>
Ascorbyl phosphate

> <CAS_NUMBER>
113170-55-1

> <UNII>
0R822556M5

$$$$