Mrv0541 02241212282D          

 27 28  0  0  0  0            999 V2000
   -5.4436    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 18 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
  1 23  2  0  0  0  0
  9 24  1  0  0  0  0
 13 25  2  0  0  0  0
 21 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001603

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(CCC=O)=C/CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O5/c1-15(3-2-14-23)4-10-18-21(26)13-11-19(22(18)27)20(25)12-7-16-5-8-17(24)9-6-16/h4-9,11-14,24,26-27H,2-3,10H2,1H3/b12-7+,15-4+

> <INCHI_KEY>
SXDGLCCGJJGJRY-FEUCYYSJSA-N

> <FORMULA>
C22H22O5

> <MOLECULAR_WEIGHT>
366.4071

> <EXACT_MASS>
366.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.33056144222952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-6-{2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-4-methylhex-4-enal

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.7684756560000015

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.679749510158421

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.572952616999062

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9703068863638515

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
107.0045

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthoangelol C

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001603

> <GENERIC_NAME>
Xanthoangelol C

$$$$