Mrv1652304062013122D          

 26 28  0  0  0  0            999 V2000
    4.4491    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8780    3.0349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1636    2.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8780    1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5925    2.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3070    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 15 14  1  1  0  0  0
 17 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  1  0  0  0
 20 25  1  6  0  0  0
 17 26  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0096189

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H]1[C@@H](C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1

> <INCHI_KEY>
GZLRAFFGSYXMES-UAISQINXSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.685461637679694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.7866037379999997

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.872102378393403

> <JCHEM_PKA_STRONGEST_BASIC>
-4.311484398213483

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
93.1091

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096189

> <GENERIC_NAME>
5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide

$$$$