Mrv0541 02241219422D          

 57 62  0  0  0  0            999 V2000
   -3.2716    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    3.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    1.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    2.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    4.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    5.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    1.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    1.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -2.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -2.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -3.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -2.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -2.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -4.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -4.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -5.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -4.5448    0.0000 O   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
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  2  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 45 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 54  1  0  0  0  0
 48 55  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033617

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O21/c37-11-3-15(38)12-6-23(57-33(50)10-1-16(39)27(45)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-22(7-19(42)29(47)31(25)49)56-34(51)14-8-36(54,35(52)53)9-20(43)26(14)44/h1-5,7,14,20,23,26,32,37-49,54H,6,8-9H2,(H,52,53)

> <INCHI_KEY>
QULCNHZMLDVYJM-UHFFFAOYSA-N

> <FORMULA>
C36H32O21

> <MOLECULAR_WEIGHT>
800.6267

> <EXACT_MASS>
800.143608086

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
72.06165229771997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.474341416666666

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.900569168710057

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8579766980225645

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489313536915015

> <JCHEM_POLAR_SURFACE_AREA>
382.35

> <JCHEM_REFRACTIVITY>
185.78610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Theogallinin

> <CAS>
144207-58-9

$$$$