Phloretin 2'-O-xylosyl-glucoside 
  Mrv1652309281723302D          

 40 43  0  0  0  0            999 V2000
   11.9658  -10.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6783  -10.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420  -10.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9658   -9.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3905  -10.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6819  -11.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295  -10.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420   -8.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6783   -8.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3905   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295   -9.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1029   -8.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -8.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8193   -9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1029   -8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5355   -8.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8115   -7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279   -8.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2402   -7.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092  -11.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948  -11.7953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0948  -12.6203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8092  -13.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5236  -12.6203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5236  -11.7953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381  -11.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092  -13.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803  -13.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803  -11.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658  -11.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707  -14.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256  -15.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6506  -15.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9055  -14.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381  -13.8577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381  -13.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6901  -14.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355  -15.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6763  -16.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 11  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 36  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000084

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1

> <INCHI_KEY>
ZPVXZDCYCDBKAJ-NCMRLHFPSA-N

> <FORMULA>
C26H32O14

> <MOLECULAR_WEIGHT>
568.5239

> <EXACT_MASS>
568.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09993568140442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.16302826433333334

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.352959464740898

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.869740079285222

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434922894904

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
132.30249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000084

> <GENERIC_NAME>
Phloretin-2'-O-(2''-O-xylosylglucoside)

$$$$