Quercetin 3-O-glucuronide
  Mrv2104 06072104252D          

 34 37  0  0  0  0            999 V2000
    2.8827   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -0.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -0.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -3.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -5.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -4.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -3.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -4.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -5.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406   -1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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  1  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 12 10  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  8  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  1 27  1  0  0  0  0
 24 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000712

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O

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

> <INCHI_KEY>
DUBCCGAQYVUYEU-UHFFFAOYNA-N

> <FORMULA>
C21H18O13

> <MOLECULAR_WEIGHT>
478.362

> <EXACT_MASS>
478.07474064

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9473178164276461

> <JCHEM_AVERAGE_POLARIZABILITY>
43.33386516423687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.17543924199999955

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.372487259298597

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6505516813380208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998699389075

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
109.1429

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miquelianin

> <JCHEM_VEBER_RULE>
0

$$$$