Phenylacetylglutamine
  Mrv1652304062013142D          

 19 20  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
    4.1618   -4.4196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8763   -3.1821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1618   -3.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8763   -4.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -4.4196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5907   -3.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3052   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197   -4.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052   -5.6571    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
  8  7  1  1  0  0  0
 10  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  6  0  0  0
  9 16  1  1  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096201

> <DATABASE_NAME>
bmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1

> <INCHI_KEY>
WVHAUDNUGBNUDZ-GOVZDWNOSA-N

> <FORMULA>
C12H14O7

> <MOLECULAR_WEIGHT>
270.2354

> <EXACT_MASS>
270.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.19251156727905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.27811306099999966

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21682142409573

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3626031250011943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613714494

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
60.050700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096201

> <GENERIC_NAME>
Phenol glucuronide

$$$$