Mrv2104 06072104222D          

 40 41  0  0  0  0            999 V2000
    4.2478   -9.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333  -10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -9.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603  -10.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -9.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -7.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057   -7.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346   -7.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2491   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635   -7.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6780   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6780   -8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3925   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070   -8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3925   -9.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8214   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5359   -8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2504   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9648   -8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6793   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3938   -8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2504   -9.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3938   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1082   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8227   -8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9813   -7.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8228   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1082   -7.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5688   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1082   -9.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  2  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 37  1  0  0  0  0
 38 33  1  0  0  0  0
 39 33  1  0  0  0  0
 40 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000350

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+

> <INCHI_KEY>
OENHQHLEOONYIE-KBPBZLIPSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
70.97763114319031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
11.124081100000001

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
191.61180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$