Quercetin 3-O-galactoside 7-O-rhamnoside
  Mrv2104 06072104252D          

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    2.1434   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.3238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.5613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.9738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.5613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.7363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    1.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000708

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1O[C@H](OC2=CC(O)=C3C(=O)C(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m1/s1

> <INCHI_KEY>
OTUCXMIQUNROBJ-QMDWLNLESA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.47903913548849636

> <JCHEM_AVERAGE_POLARIZABILITY>
57.79756290448195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-1.3659934226666668

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.570246476398335

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083800054220682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505517

> <JCHEM_POLAR_SURFACE_AREA>
265.5199999999999

> <JCHEM_REFRACTIVITY>
139.8762

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$