Mrv1652305271900002D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  1  1  1  0  0  0
  3 13  1  0  0  0  0
  2  4  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006231

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
LDCYZAJDBXYCGN-VIFPVBQESA-N

> <FORMULA>
C11H12N2O3

> <MOLECULAR_WEIGHT>
220.2246

> <EXACT_MASS>
220.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.03065870612876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.3896984621581003

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.795366619375281

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.152663935897663

> <JCHEM_PKA_STRONGEST_BASIC>
9.18065085700301

> <JCHEM_POLAR_SURFACE_AREA>
99.34

> <JCHEM_REFRACTIVITY>
58.18370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxytryptophan

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB006231

> <GENERIC_NAME>
5-Hydroxy-L-tryptophan

$$$$