Mrv1533005141521402D          

 13 12  0  0  0  0            999 V2000
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  4   3  -1   5   1  11  -1  13  -1
M  RAD  1   5   2
M  END
> <DATABASE_ID>
FDB030517

> <DATABASE_NAME>
foodb

> <SMILES>
[N+]C(C(O)COP([O-])([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1H2,(H,7,8)(H2,9,10,11)/q+1/p-3

> <INCHI_KEY>
CXUYLJRETJLXGW-UHFFFAOYSA-K

> <FORMULA>
C4H5NO7P

> <MOLECULAR_WEIGHT>
210.059

> <EXACT_MASS>
209.981460663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.165919264895063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-carboxylato-2-hydroxy-3-(phosphonatooxy)propyl]azaniumyl

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-3.271808948875946

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8505631357932932

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1133538718339455

> <JCHEM_PKA_STRONGEST_BASIC>
-4.108667600771871

> <JCHEM_POLAR_SURFACE_AREA>
155.84

> <JCHEM_REFRACTIVITY>
45.94800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-carboxylato-2-hydroxy-3-(phosphonatooxy)propyl]ammonio

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030517

> <GENERIC_NAME>
4-phospho-hydroxy-L-threonine

$$$$