Homoeriodictyol 7-O-glucuronide
  Mrv2104 06072104282D          

 34 37  0  0  1  0            999 V2000
   12.9966  -11.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9966  -12.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7110  -11.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2821  -11.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7110  -13.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2821  -13.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255  -11.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676  -11.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255  -12.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7110  -13.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676  -12.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2821  -13.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531  -11.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1400  -11.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1400  -10.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8544  -11.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8544  -10.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5689  -11.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5689  -10.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2834  -10.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676  -10.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4242   -9.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4242  -10.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531   -8.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2821   -8.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9966   -9.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1387   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1387  -10.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531  -10.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676   -9.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2821   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2834  -11.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9979  -11.5193    0.0000 C   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
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 32  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 13  1  0  0  0  0
 31 32  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
  7 14  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001109

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(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>
DWRWUJOWQSLIKP-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>
-1.0248083614476762

> <JCHEM_AVERAGE_POLARIZABILITY>
45.61154025738615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.7296432293333334

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.61631628965165

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7317139708099503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780633714

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
109.76479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$