methylgallic acid
  Mrv1652304062013142D          

 23 24  0  0  0  0            999 V2000
    0.2357   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6647    2.3277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9502    1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6647    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3791    1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6647    3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.6777    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  7  1  1  0  0  0
 10  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  6  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096200

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C1CCC(C)CC1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14-,16+/m0/s1

> <INCHI_KEY>
CLJGMBYGTHRUNF-SHLVDPONSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.23517432897265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.213712039333333

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22760439082078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.91105942596735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499362428963

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
79.726

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2-isopropyl-5-methylcyclohexyl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096200

> <GENERIC_NAME>
Neomenthol-glucuronide

$$$$