Isoeugenol
  Mrv1652304062013152D          

 24 25  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    0.0000    0.0000    0.0000 C   0  0  0  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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    1.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    1.0240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9403    0.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2258   -0.2136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5114    0.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6548   -0.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    1.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    2.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 18 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 17 24  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0096208

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC(\C=C\C)=CC=C1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3-7,11-14,16-19H,1-2H3,(H,20,21)/b4-3+/t11-,12-,13+,14-,16?/m0/s1

> <INCHI_KEY>
HBQGHTRBYUFZLV-MIJQFFSFSA-N

> <FORMULA>
C16H20O8

> <MOLECULAR_WEIGHT>
340.3252

> <EXACT_MASS>
340.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.315333124634684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.6875527360000001

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21669014401278

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.15758303350935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063836

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
81.87370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096208

> <GENERIC_NAME>
trans-isoeugenol-O-glucuronide

$$$$