Mrv1652304062013152D          

 24 25  0  0  0  0            999 V2000
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5007   -0.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5007    0.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7860    1.0318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3569   -0.6183    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
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  2 10  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
 10 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 22 14  1  6  0  0  0
 20 15  1  6  0  0  0
 23 16  1  1  0  0  0
 21 17  1  1  0  0  0
 19 24  1  1  0  0  0
 23 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096210

> <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=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O10/c1-22-7-4-5(12(18)19)2-3-6(7)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)/t8-,9-,10+,11-,14+/m0/s1

> <INCHI_KEY>
GRERMCGRRAMWSD-GRZGAGJTSA-N

> <FORMULA>
C14H16O10

> <MOLECULAR_WEIGHT>
344.272

> <EXACT_MASS>
344.074346715

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.151680882296326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.7782014186666664

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.12837646834902

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9353818724177505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976064012

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
73.77010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096210

> <GENERIC_NAME>
Vanillic acid 4-O-glucuronide

$$$$