Mrv0541 02241221552D          

 52 57  0  0  0  0            999 V2000
    0.0007    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 42 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021679

> <DATABASE_NAME>
foodb

> <SMILES>
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3C3OC(CO)C(O)C(O)C3O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-21(38)24(41)28(45)32(48-10)47-9-18-23(40)26(43)29(46)33(52-18)51-16-7-14(37)19-13(36)6-15(11-2-4-12(35)5-3-11)49-30(19)20(16)31-27(44)25(42)22(39)17(8-34)50-31/h2-7,10,17-18,21-29,31-35,37-46H,8-9H2,1H3

> <INCHI_KEY>
HGBXMQQIDYBMQP-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.74712653182543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-3.0426255436666656

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.91146871609083

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.268233489994588

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649126722164257

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
169.0462

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021679

> <GENERIC_NAME>
Vitexin 7-rutinoside

$$$$