Quercetin 3-O-sophoroside
  Mrv2104 06072104252D          

 44 48  0  0  1  0            999 V2000
    2.9878   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5588   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8443   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8443   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5846   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0135   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5846   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2733   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7022   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7022   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  2  0  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000715

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1

> <INCHI_KEY>
RDUAJIJVNHKTQC-WWXIKMEQSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.52

> <EXACT_MASS>
626.148299506

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9473753116976583

> <JCHEM_AVERAGE_POLARIZABILITY>
58.58785724457352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.9156709416666673

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872517085023779

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372404346007546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692248998897

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.68880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$