Mrv2104 06072104292D          

 34 37  0  0  0  0            999 V2000
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   -4.4623    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -1.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768    0.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -0.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    2.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -0.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   -0.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
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 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001143

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)

> <INCHI_KEY>
OUQZCILJSVDJFB-UHFFFAOYNA-N

> <FORMULA>
C21H18O13

> <MOLECULAR_WEIGHT>
478.362

> <EXACT_MASS>
478.07474064

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9212220467205652

> <JCHEM_AVERAGE_POLARIZABILITY>
44.07509397662902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.20850590866666624

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.381534606816741

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9724194471097167

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998669956291

> <JCHEM_POLAR_SURFACE_AREA>
223.67

> <JCHEM_REFRACTIVITY>
108.87399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$