Mrv0541 02241208562D          

 23 25  0  0  0  0            999 V2000
   -0.4005   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
M  END
> <DATABASE_ID>
FDB020267

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H

> <INCHI_KEY>
KJXSIXMJHKAJOD-UHFFFAOYSA-N

> <FORMULA>
C15H12O8

> <MOLECULAR_WEIGHT>
320.251

> <EXACT_MASS>
320.05321736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.937162227561153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.5128189463333332

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.855124186886146

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7745995562702435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8780807193980733

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
76.5898

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020267

> <GENERIC_NAME>
(±)-Dihydromyricetin

$$$$