
  Mrv0541 02231219002D          

 14 13  0  0  1  0            999 V2000
   15.3589   -3.8501    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.1839   -3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5964   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4214   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1839   -2.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8339   -3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6589   -3.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0714   -4.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8964   -4.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9464   -3.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9464   -4.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7714   -4.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0714   -3.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6589   -5.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  2  0  0  0  0
  7 13  1  6  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000304

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@@H](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)/t3-/m0/s1

> <INCHI_KEY>
PJRXVIJAERNUIP-VKHMYHEASA-N

> <FORMULA>
C5H10NO7P

> <MOLECULAR_WEIGHT>
227.1092

> <EXACT_MASS>
227.019488191

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.089346648683097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.04247399625522

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9768584566142886

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1185265364746844

> <JCHEM_PKA_STRONGEST_BASIC>
9.511214443237481

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
42.4474

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-gamma-glutamyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
