Mrv2104 06072104232D          

 40 40  0  0  0  0            999 V2000
   -7.1431   -0.0528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4286    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7141   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2700    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4450    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 39  1  0  0  0  0
  1  2  1  1  0  0  0
 31  3  2  0  0  0  0
 39  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 34  2  0  0  0  0
 34 28  1  0  0  0  0
 36 29  2  0  0  0  0
 28 30  1  0  0  0  0
  4  6  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000467

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/s2

> <INCHI_KEY>
WGIYGODPCLMGQH-OLDRGFOMNA-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>
72.58933668248673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
9.50

> <JCHEM_LOGP>
11.571614284333332

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
194.97550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-carotene

> <JCHEM_VEBER_RULE>
0

$$$$