Mrv1533007131513362D          

 16 13  0  0  0  0            999 V2000
    1.3200   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    0.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025675

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC.CCO.OCC(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P.C3H8.C2H6O/c4-1-3(5)2-9-10(6,7)8;1-3-2;1-2-3/h3-5H,1-2H2,(H2,6,7,8);3H2,1-2H3;3H,2H2,1H3

> <INCHI_KEY>
GDQGIGPGALPYCN-UHFFFAOYSA-N

> <FORMULA>
C8H23O7P

> <MOLECULAR_WEIGHT>
262.239

> <EXACT_MASS>
262.118140079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
13.450137666564107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)phosphonic acid; ethanol; propane

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.75

> <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>
107.22000000000001

> <JCHEM_REFRACTIVITY>
31.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl alcohol propane α-glycerophosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphatidylglycerol

$$$$