ChEBI
  Mrv1652305271900262D          

 20 21  0  0  0  0            999 V2000
    9.7572   -8.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697   -9.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334   -9.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7572   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1822   -8.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735   -9.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209   -8.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0295   -9.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334   -7.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697   -7.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1822   -7.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3209   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948   -7.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -7.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6110   -7.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8948   -6.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3273   -7.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033   -6.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3198   -6.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0321   -6.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 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
  9 12  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015553

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

> <INCHI_KEY>
VGEREEWJJVICBM-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.2687

> <EXACT_MASS>
274.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.750957355225943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.8955405326666663

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29493786360228

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.958485347605928

> <JCHEM_PKA_STRONGEST_BASIC>
-4.608418822447718

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
73.70730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phloretin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015553

> <GENERIC_NAME>
Phloretin

$$$$