Glycylprolylhydroxyproline.mol
  Mrv0541 02231219242D          

 13 13  0  0  0  0            999 V2000
   -1.4289    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 10  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022892

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](C(O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8?/m0/s1

> <INCHI_KEY>
VHVGNTVUSQUXPS-JAMMHHFISA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.771915368720986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.1032060924352725

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.905417655935008

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.160609590222362

> <JCHEM_PKA_STRONGEST_BASIC>
8.879865581564687

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
46.3238

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-L-serine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022892

> <GENERIC_NAME>
L-Threo-3-phenylserine

$$$$