Mrv1652310161901072D          

 41 44  0  0  1  0            999 V2000
    4.8946    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    3.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    5.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6091    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    5.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7927    4.3294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6211    3.5224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1796    4.8814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8365    3.2675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6650    2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    4.6265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3235    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    4.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    2.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    5.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    2.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    1.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    4.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    5.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    3.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    6.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    4.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    3.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    5.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    4.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    4.3715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  6  0  0  0
 14 11  1  0  0  0  0
 15  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  1  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 29 22  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32 11  1  0  0  0  0
 32 23  1  0  0  0  0
 33 16  1  0  0  0  0
 24 33  1  6  0  0  0
 34 21  1  0  0  0  0
 34 24  1  0  0  0  0
 14 35  1  1  0  0  0
 17 36  1  6  0  0  0
 18 37  1  1  0  0  0
 19 38  1  6  0  0  0
 20 39  1  6  0  0  0
 21 40  1  1  0  0  0
 24 41  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB093695

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC2=CC(O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O10/c25-15-5-1-3-12(8-15)7-14-11-32-23(31)17(14)10-13-4-2-6-16(9-13)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18+,19+,20-,21+,24-/m1/s1

> <INCHI_KEY>
YIGJPNKBAAZMPC-NBSJFAFNSA-N

> <FORMULA>
C24H26O10

> <MOLECULAR_WEIGHT>
474.462

> <EXACT_MASS>
474.152597037

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.35878392687412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.6593314870000004

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.463924924679459

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3382902804341192

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826762246164

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
114.71979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093695

> <GENERIC_NAME>
Enterolactone 3'-glucuronide

$$$$