Mrv1533006021516092D          

 16 15  0  0  0  0            999 V2000
   -2.4750    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3572    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.7861    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    0.3572    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  CHG  3   7  -1  13  -1  14   1
M  END
> <DATABASE_ID>
M2MDB006367

> <DATABASE_NAME>
M2MDB

> <SMILES>
[NH3+]C(COP([O-])(=O)OCC(O)CO)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1

> <INCHI_KEY>
ZWZWYGMENQVNFU-UHFFFAOYSA-M

> <FORMULA>
C6H13NO8P

> <MOLECULAR_WEIGHT>
258.143

> <EXACT_MASS>
258.038426961

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.239195652250675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-azaniumyl-3-[(2,3-dihydroxypropyl phosphonato)oxy]propanoate

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-4.308619109424487

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.213431235520874

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.508008393069721

> <JCHEM_PKA_STRONGEST_BASIC>
9.37658104597518

> <JCHEM_POLAR_SURFACE_AREA>
166.82

> <JCHEM_REFRACTIVITY>
70.6592

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-3-[(2,3-dihydroxypropyl phosphonato)oxy]propanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24250

> <GENERIC_NAME>
glycerophosphoserine

$$$$