Mrv1533005221515152D          

 15 14  0  0  0  0            999 V2000
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  1  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
  3 15  1  1  0  0  0
M  CHG  2   9  -1  10  -1
M  END
> <DATABASE_ID>
M2MDB006312

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(=O)OP(O)([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1

> <INCHI_KEY>
PJRXVIJAERNUIP-VKHMYHEASA-L

> <FORMULA>
C5H8NO7P

> <MOLECULAR_WEIGHT>
225.094

> <EXACT_MASS>
225.004935759

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.27512480832278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(hydrogen phosphonatooxy)-5-oxopentanoate

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-3.0424739962552194

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.976858456614289

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1185265364746844

> <JCHEM_PKA_STRONGEST_BASIC>
9.511214443237481

> <JCHEM_POLAR_SURFACE_AREA>
152.81

> <JCHEM_REFRACTIVITY>
52.162800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-(hydrogen phosphonatooxy)-5-oxopentanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24195

> <GENERIC_NAME>
γ-L-glutamyl 5-phosphate

$$$$