Vanillic acid
  Mrv1652304062013122D          

 28 30  0  0  0  0            999 V2000
    3.7714   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -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
    5.2004   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -1.4732    0.0000 C   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  2  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
    2.3425   -1.8857    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
  4  7  1  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
  8 16  1  0  0  0  0
 17  7  1  1  0  0  0
 22 17  1  0  0  0  0
 18 17  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
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 18 28  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0096188

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
VZGJAVFCUBLIJF-ZOQSEFCISA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05140241318942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.18657744466666562

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216689957267159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.22358172581818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279769341257

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
89.80179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096188

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

$$$$