3-Methoxy-4-hydroxyphenylglycol glucuronide.mol
  Mrv0541 02231218332D          

 25 26  0  0  0  0            999 V2000
    1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  2 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 22  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000496

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
VMWCOZPKGQMCRO-UICVJNQZSA-N

> <FORMULA>
C15H20O10

> <MOLECULAR_WEIGHT>
360.3133

> <EXACT_MASS>
360.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.70378292727518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.8334690359999997

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.199191349120207

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.108450983240137

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9807276285551705

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
79.29229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mhpg glucuronide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000496

> <GENERIC_NAME>
3-Methoxy-4-hydroxyphenylglycol glucuronide

> <SYNONYMS>
3-Methoxy-4-hydroxyphenylglycol glucuronide; MHPG glucuronide

$$$$