Perillyl aldehyde metabolite 3
  Mrv2104 03132311132D          

 12 12  0  0  0  0            999 V2000
   -4.1741    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    2.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886    2.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000996

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC(=CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)

> <INCHI_KEY>
CDSMSBUVCWHORP-UHFFFAOYNA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9938467188139378

> <JCHEM_AVERAGE_POLARIZABILITY>
18.63593048602701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.411505250666667

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.791787353232393

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.197500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perillic acid

> <JCHEM_VEBER_RULE>
1

$$$$