Mrv0541 02241221262D          

 16 16  0  0  0  0            999 V2000
    1.2308    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -0.7316    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
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005347

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=C1C\C=C(C)\CC\C=C(C)\CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+

> <INCHI_KEY>
CAULGCQHVOVVRN-SWZPTJTJSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79288179753636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.110652070333334

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77275465932432

> <JCHEM_PKA_STRONGEST_BASIC>
-4.707427593000311

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.782

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB005347

> <GENERIC_NAME>
Germacrone

$$$$