Mrv0541 02231220292D          

 21 21  0  0  0  0            999 V2000
   15.0982  -18.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -17.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3356  -17.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7481  -16.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5731  -16.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855  -15.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5731  -15.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855  -14.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8104  -14.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5731  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7481  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3356  -13.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7481  -12.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3356  -11.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -11.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0982  -12.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -13.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2733  -12.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8608  -13.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0982  -10.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8104  -15.9461    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  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
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001108

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3

> <INCHI_KEY>
NLDDIKRKFXEWBK-UHFFFAOYSA-N

> <FORMULA>
C17H26O4

> <MOLECULAR_WEIGHT>
294.3859

> <EXACT_MASS>
294.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75644949558624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.6165198106666674

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081610040240694

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945873119687446

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614721709918255

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
83.10920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gingerol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001108

> <GENERIC_NAME>
(S)-[6]-Gingerol

$$$$