Homoeriodictyol 4'-O-glucuronide
  Mrv2104 09152309492D          

 34 37  0  0  1  0            999 V2000
    2.2611    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    1.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    3.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    3.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    1.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -0.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    1.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -2.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -1.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -2.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -3.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -2.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -1.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
  7 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 32  1  0  0  0  0
 24 33  1  0  0  0  0
 29 31  1  0  0  0  0
 23 34  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001108

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-14-4-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)2-3-12(14)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)

> <INCHI_KEY>
GLLUZJVOSGFTFH-UHFFFAOYSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.406

> <EXACT_MASS>
478.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1223267825192558

> <JCHEM_AVERAGE_POLARIZABILITY>
45.50079730471024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.7296432293333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.866798191952691

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.109567024329259

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760574167

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
109.76479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$