Mrv0541 05061311162D          

 29 30  0  0  0  0            999 V2000
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  2  0  0  0  0
 23 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032935

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-28-22-13-16(9-11-20(22)26)5-3-7-18(24)15-19(25)8-4-6-17-10-12-21(27)23(14-17)29-2/h3-4,7-14,26-27H,5-6,15H2,1-2H3/b7-3-,8-4+

> <INCHI_KEY>
COTOOGZUELSHJZ-KYPMKJFLSA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.4331

> <EXACT_MASS>
396.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.84919034810001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,7E)-1,9-bis(4-hydroxy-3-methoxyphenyl)nona-2,7-diene-4,6-dione

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.848261881

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.813347700279142

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.281473616233775

> <JCHEM_PKA_STRONGEST_BASIC>
-4.360287273622445

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
113.01259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,7E)-1,9-bis(4-hydroxy-3-methoxyphenyl)nona-2,7-diene-4,6-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Curcumin I

> <CAS>
91884-86-5

$$$$