Mrv0541 05061310182D          

 16 16  0  0  0  0            999 V2000
    3.4006   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017453

> <DATABASE_NAME>
foodb

> <SMILES>
C\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7-

> <INCHI_KEY>
NMGJCQNNUTYSJJ-XDPIJNQUSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.773692747036467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
3.705401708

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.064231708627513

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0211050506463248

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
71.99149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017453

> <GENERIC_NAME>
Humulenol I

$$$$