Quercetin 3-O-glucosyl-xyloside
  Mrv2104 06072104252D          

 42 46  0  0  1  0            999 V2000
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    1.6709   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3854   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4725   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9565   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8143   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8143   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5117   -5.0269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0637   -5.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8842   -5.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
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M  END
> <DATABASE_ID>
PHUB000711

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-14-17(32)21(36)25(40-14)38-7-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m0/s1

> <INCHI_KEY>
ZFGBNYDDAJMWAZ-QVIYDXLUSA-N

> <FORMULA>
C26H28O16

> <MOLECULAR_WEIGHT>
596.494

> <EXACT_MASS>
596.137734822

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9473881102125109

> <JCHEM_AVERAGE_POLARIZABILITY>
55.784251073501146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-1.2853359996666662

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.87250722338855

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405085874529

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937011435

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
135.7263

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$