Mrv0541 02241219172D          

 17 18  0  0  0  0            999 V2000
   -0.3575    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3575    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0725   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
  6 16  1  6  0  0  0
  5 17  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB006096

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CCC2=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1

> <INCHI_KEY>
WRHGORWNJGOVQY-KKUMJFAQSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.261107333935485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aR,8aR)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.506281368000001

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.5259

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-gamma-cadinene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006096

> <GENERIC_NAME>
Epimuurolene

$$$$