D-Glycerolphosphocholine.mol
  Mrv0541 02231218202D          

 16 15  0  0  0  0            999 V2000
    2.2539   -0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.9207    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0789   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
> <DATABASE_ID>
M2MDB006365

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1

> <INCHI_KEY>
SUHOQUVVVLNYQR-QMMMGPOBSA-N

> <FORMULA>
C8H20NO6P

> <MOLECULAR_WEIGHT>
257.2213

> <EXACT_MASS>
257.102823889

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.420859371997068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S)-2,3-dihydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-5.728311425471745

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.641245557329462

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553451472945346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678822215

> <JCHEM_POLAR_SURFACE_AREA>
99.05000000000001

> <JCHEM_REFRACTIVITY>
68.68230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Alpha-GPC

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24248

> <GENERIC_NAME>
sn-glycero-3-phosphocholine

$$$$