[6]-Gingerol
  Mrv2104 06072104242D          

 21 21  0  0  0  0            999 V2000
   13.5409   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8264   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1120   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3975   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9686   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8251   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -6.6000    0.0000 C   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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000616

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCC[C@H](O)CC(=O)CCC1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1/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/t14-/s2

> <INCHI_KEY>
NLDDIKRKFXEWBK-YQTOOIBONA-N

> <FORMULA>
C17H26O4

> <MOLECULAR_WEIGHT>
294.391

> <EXACT_MASS>
294.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011314575878191397

> <JCHEM_AVERAGE_POLARIZABILITY>
33.756567459229316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.085334164347838

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94587314690063

> <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

$$$$