Mrv0541 05061307142D          

 23 23  0  0  0  0            999 V2000
   -8.5737    0.8250    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
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
   -4.2868    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
    0.0000    0.0000    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   -0.4125    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    0.8250    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
   -3.5724    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
    1.4289    0.0000    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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011703

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3

> <INCHI_KEY>
BCIWKKMTBRYQJU-UHFFFAOYSA-N

> <FORMULA>
C19H30O4

> <MOLECULAR_WEIGHT>
322.4391

> <EXACT_MASS>
322.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.885749900504564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.505657140666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081609827901392

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945873119685892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761472257074292

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
92.31119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011703

> <GENERIC_NAME>
(S)-[8]-Gingerol

$$$$