Mrv0541 05061307282D          

 29 30  0  0  0  0            999 V2000
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    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
    0.0000    0.8250    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
   -0.7145    1.2375    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    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
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  5  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  2  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 21 15  2  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  2  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012203

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC(O)C(\C)=C/C(O)C\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O5/c1-16(2)5-9-22(26)18(4)14-20(25)13-17(3)11-12-28-21-8-6-19-7-10-24(27)29-23(19)15-21/h5-8,10-11,14-15,20,22,25-26H,9,12-13H2,1-4H3/b17-11+,18-14-

> <INCHI_KEY>
NFXNEAJDYTXPLG-FPMGOWAVSA-N

> <FORMULA>
C24H30O5

> <MOLECULAR_WEIGHT>
398.492

> <EXACT_MASS>
398.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.724221427580844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.8447408553333338

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.020764275652681

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.364952501169974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8797858534797465

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
117.7662

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012203

> <GENERIC_NAME>
Asacoumarin A

$$$$