Mrv1652309272007312D          

 15 15  0  0  0  0            999 V2000
10006.833510006.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.548710006.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.833510007.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.408410007.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.694410008.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.122410007.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.408410004.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.694410004.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.122410004.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.407010006.9363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.692110006.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.692110005.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.407010005.2853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10006.122010005.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.122010006.5235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  6  0  0  0
 10  4  1  0  0  0  0
 10  6  1  6  0  0  0
 13  7  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB014577

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1

> <INCHI_KEY>
OPFTUNCRGUEPRZ-QLFBSQMISA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.972700408875248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.736980978333334

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.22619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-elemene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014577

> <GENERIC_NAME>
beta-Elemene

$$$$