Mrv0541 02241209302D          

 35 38  0  0  0  0            999 V2000
    1.1341    3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    2.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778    2.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -1.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -0.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  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
M  END
> <DATABASE_ID>
CHEM023359

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3O)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2

> <INCHI_KEY>
FYQLKIUMCHVQQI-UHFFFAOYSA-N

> <FORMULA>
C21H20O14

> <MOLECULAR_WEIGHT>
496.3751

> <EXACT_MASS>
496.085305348

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81922323954905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.7519659393333333

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.109361711651106

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.611667841533728

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678949566224083

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999995

> <JCHEM_REFRACTIVITY>
113.23729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hibiscitrin

$$$$