Mrv0541 02241220432D          
 
 21 21  0  0  0  0            999 V2000
   15.1840  -17.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -18.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -18.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062  -18.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062  -17.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -16.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -18.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3591  -16.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0702  -17.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8231  -16.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5342  -17.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2453  -16.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9982  -17.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7093  -16.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4204  -17.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734  -16.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8845  -17.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8231  -15.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2453  -15.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311  -16.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7136  -17.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 10 18  2  0  0  0  0
 12 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001892

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC\C(O)=C\C(=O)\C=C\C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,18,20H,3-6H2,1-2H3/b9-7+,14-12-

> <INCHI_KEY>
GPNSDXAINXYRNZ-YYKRUEADSA-N

> <FORMULA>
C17H22O4

> <MOLECULAR_WEIGHT>
290.3542

> <EXACT_MASS>
290.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.177616189700814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,4-dien-3-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.098923498

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.576189734007528

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.189727665708386

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8135607775323495

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
85.82659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,4-dien-3-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001892

> <GENERIC_NAME>
1-Dehydro-[6]-gingerdione

$$$$