Vanillic acid
  Mrv1652304062013122D          

 28 30  0  0  0  0            999 V2000
    0.3139   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -3.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3425   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -3.1232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6280   -3.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3425   -4.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0570   -3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -3.4252    0.0000 C   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
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16  7  1  1  0  0  0
 21 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  6  0  0  0
 18 26  1  1  0  0  0
 17  8  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096186

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1

> <INCHI_KEY>
CISWUCBSWWHCJB-WWHSGRCBSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38020088630479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.18657744466666562

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.319435918522032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0098896142864198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.698826642156832

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
89.80180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096186

> <GENERIC_NAME>
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide

$$$$