Mrv2104 06072104292D          

 34 37  0  0  1  0            999 V2000
    3.5859   -0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    0.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2128    0.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7801   -1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -0.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225   -1.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7805    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    0.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8715    0.9767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1570   -0.2607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8715   -0.6731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5859    0.5642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8715   -1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9289    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418    0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3579    0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3515    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  6  0  0  0
  2 20  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  1  0  0  0
 16  5  1  1  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
 10 28  1  0  0  0  0
 11 26  2  0  0  0  0
 12 32  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001144

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C=C3)=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1

> <INCHI_KEY>
JXWGCVLNCGCZRU-JENRNSKYSA-N

> <FORMULA>
C21H18O13

> <MOLECULAR_WEIGHT>
478.362

> <EXACT_MASS>
478.07474064

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4977504735993101

> <JCHEM_AVERAGE_POLARIZABILITY>
44.08549001176963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.20850590866666624

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.077957486871707

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.720219149452481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986498043396

> <JCHEM_POLAR_SURFACE_AREA>
223.67

> <JCHEM_REFRACTIVITY>
108.874

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$