Quercetin 3-O-xyloside
  Mrv2104 06072104252D          

 31 34  0  0  1  0            999 V2000
    1.1985   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4840   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6274   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6274   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 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
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000716

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m0/s1

> <INCHI_KEY>
PZZRDJXEMZMZFD-NLUOOAQGSA-N

> <FORMULA>
C20H18O11

> <MOLECULAR_WEIGHT>
434.353

> <EXACT_MASS>
434.0849114

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9473617547381045

> <JCHEM_AVERAGE_POLARIZABILITY>
40.580506135117076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.4854996460000001

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872523508792614

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372406805937166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526598553289411

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
103.313

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$