Mrv0541 02241208212D          

 55 60  0  0  0  0            999 V2000
   -1.0717    1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    4.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 43  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 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  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 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 52  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
 51 55  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033655

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c34-6-13-17(38)22(43)25(46)31(51-13)50-12-5-11-16(20(41)29(12)54-32-26(47)23(44)18(39)14(7-35)52-32)21(42)30(28(49-11)9-1-3-10(37)4-2-9)55-33-27(48)24(45)19(40)15(8-36)53-33/h1-5,13-15,17-19,22-27,31-41,43-48H,6-8H2

> <INCHI_KEY>
ZYJKKAOXNQVUMQ-UHFFFAOYSA-N

> <FORMULA>
C33H40O22

> <MOLECULAR_WEIGHT>
788.6575

> <EXACT_MASS>
788.201122964

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
74.28019399277346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-4.680971482666666

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.953722450946112

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.328283903382827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789478118173777

> <JCHEM_POLAR_SURFACE_AREA>
364.90000000000003

> <JCHEM_REFRACTIVITY>
173.56430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxykaempferol 3,6,7-triglucoside

> <CAS>
145134-62-9

$$$$