Mrv0541 02241212512D          

 29 29  0  0  0  0            999 V2000
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   -2.6002   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6892   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  2 14  1  0  0  0  0
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  9 17  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026440

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(26)20-23(27)17-15-21-16-18-24(28)25(19-21)29-2/h16,18-19,22,26,28H,3-15,17,20H2,1-2H3

> <INCHI_KEY>
GLKIRXHYCSFCAM-UHFFFAOYSA-N

> <FORMULA>
C25H42O4

> <MOLECULAR_WEIGHT>
406.5986

> <EXACT_MASS>
406.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.832284047768496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
7.173069130666666

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081609827896518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945873119685892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614722570762495

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
119.9172

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
[14]-Gingerol

$$$$