Phenylacetylglutamine
  Mrv1652303102016582D          

 21 22  0  0  0  0            999 V2000
    3.4473   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -6.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -6.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -7.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -6.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -6.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -4.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -4.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4473   -2.3571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7329   -2.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7329   -3.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1618   -3.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8763   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10  7  1  1  0  0  0
 13 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  1  0  0  0
 11 17  1  6  0  0  0
 12 18  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096204

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC=C2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1

> <INCHI_KEY>
SOHXEAWMMVSJFL-COGRHJPHSA-N

> <FORMULA>
C12H14O9

> <MOLECULAR_WEIGHT>
302.2342

> <EXACT_MASS>
302.063782046

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.449001302051535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.8852437043333331

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.627281106489274

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.976321012350746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686829197892922

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
64.0125

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096204

> <GENERIC_NAME>
Pyrogallol-2-O-glucuronide

$$$$