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>
FDB020093
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB020093
> <GENERIC_NAME>
(±)-Glycerol 1-monophosphate Mg salt (1:1)
$$$$