Vanillic acid 4-O-glucuronide
  Mrv2104 09152311532D          

 24 25  0  0  0  0            999 V2000
    0.3658    0.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    0.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    1.0329    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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4  9  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  0  0  0  0
 19 21  1  0  0  0  0
 13 24  1  0  0  0  0
 18  1  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001277

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H16O10/c1-22-6-3-2-5(12(18)19)4-7(6)23-14-10(17)8(15)9(16)11(24-14)13(20)21/h2-4,8-11,14-17H,1H3,(H,18,19)(H,20,21)

> <INCHI_KEY>
WREVRVHLTSYMIJ-UHFFFAOYNA-N

> <FORMULA>
C14H16O10

> <MOLECULAR_WEIGHT>
344.272

> <EXACT_MASS>
344.074346715

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.99858030892601

> <JCHEM_AVERAGE_POLARIZABILITY>
30.932203762501892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(5-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.7782014186666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.155910898138406

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8302259686292097

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279779861006

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
73.77010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-(5-carboxy-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$