Mrv0541 02241212512D          

 31 31  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
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   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
   12.4037   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1181   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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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 11 12  1  0  0  0  0
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  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026441

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3

> <INCHI_KEY>
PBVYYGQREMPCPL-UHFFFAOYSA-N

> <FORMULA>
C27H46O4

> <MOLECULAR_WEIGHT>
434.6517

> <EXACT_MASS>
434.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.14349209923233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.84

> <JCHEM_LOGP>
8.062206460666665

> <ALOGPS_LOGS>
-6.17

> <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>
129.1192

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
[16]-Gingerol

$$$$