Mrv0541 02241201222D          

 12 11  0  0  1  0            999 V2000
    7.3623   -3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6484   -3.5343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9348   -3.1204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9490   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   -3.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6484   -4.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -2.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -3.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -3.1204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -2.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  1  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  3  4  1  6  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB027954

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1

> <INCHI_KEY>
USRGIUJOYOXOQJ-GBXIJSLDSA-N

> <FORMULA>
C4H10NO6P

> <MOLECULAR_WEIGHT>
199.0991

> <EXACT_MASS>
199.024573569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.432093653557242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.7024999243079155

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1480381470609275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2107285190080166

> <JCHEM_PKA_STRONGEST_BASIC>
9.465326155390212

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
37.3327

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphothreonine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027954

> <GENERIC_NAME>
O-Phosphothreonine

$$$$