5280788
  Mrv2104 06072104222D          

 40 39  0  0  0  0            999 V2000
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   20.2267   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6556   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5121    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3687   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3701    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0844   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3687   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7991    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0844   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2238   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2252    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9383    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
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  5  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000352

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
BIWLELKAFXRPDE-WTXAYMOSSA-N

> <FORMULA>
C40H60

> <MOLECULAR_WEIGHT>
540.92

> <EXACT_MASS>
540.469501932

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
74.10142118266907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
12.655675132666666

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
195.57280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zeta-carotene

> <JCHEM_VEBER_RULE>
0

$$$$