Mrv0541 02241203532D          

 13 12  0  0  0  0            999 V2000
   11.0946   -9.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821  -10.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196   -9.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946  -10.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8571  -10.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3320  -10.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821  -11.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196  -10.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341   -7.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050   -8.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5071   -7.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3320   -8.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196   -7.8928    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028892

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CC(=O)OP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)

> <INCHI_KEY>
IXZNKTPIYKDIGG-UHFFFAOYSA-N

> <FORMULA>
C4H8NO7P

> <MOLECULAR_WEIGHT>
213.0826

> <EXACT_MASS>
213.003838127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.083269066580318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-oxo-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.3837395653758744

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8897087794076208

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0828169497682953

> <JCHEM_PKA_STRONGEST_BASIC>
8.603119032975972

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
37.6924

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspartyl phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028892

> <GENERIC_NAME>
L-Aspartyl-4-phosphate

$$$$