Cuminaldehyde metabolite 5
  Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
    0.4195   -2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008492

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

> <INCHI_KEY>
OIGWAXDAPKFNCQ-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.98170487902889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(propan-2-yl)phenyl]methanol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.4509051993333335

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.049780525298221

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7770259982345573

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.0647

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cuminol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008492

> <GENERIC_NAME>
Cuminyl alcohol

$$$$