Mrv0541 02231220322D          

 26 27  0  0  0  0            999 V2000
   14.6370   -9.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -9.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -11.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225   -9.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -11.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515  -12.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515  -13.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -13.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -13.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -12.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -14.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -14.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -15.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -14.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370   -8.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -8.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -7.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0659   -8.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0659  -11.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -11.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0659   -6.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370   -6.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -15.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -15.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023818

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c19-13(17(23)24)5-9-1-3-11(15(21)7-9)12-4-2-10(8-16(12)22)6-14(20)18(25)26/h1-4,7-8,13-14,21-22H,5-6,19-20H2,(H,23,24)(H,25,26)

> <INCHI_KEY>
FHOZGLMQYMAREG-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.3612

> <EXACT_MASS>
360.132136382

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.148717607940924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.303332861231999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.160947424898312

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5581509824068345

> <JCHEM_PKA_STRONGEST_BASIC>
9.942039122285927

> <JCHEM_POLAR_SURFACE_AREA>
167.1

> <JCHEM_REFRACTIVITY>
93.27259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023818

> <GENERIC_NAME>
Dityrosine

$$$$