Mrv0541 02241217312D          

 17 18  0  0  0  0            999 V2000
   -1.7063    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001309

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+

> <INCHI_KEY>
FEBNTWHYQKGEIQ-DHZHZOJOSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.96969461985728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.5963824719999993

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.055677709266172

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
70.04899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valerenic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001309

> <GENERIC_NAME>
Valerenic acid

$$$$