Mrv2104 06072104222D          

 58 57  0  0  0  0            999 V2000
   11.1375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 42  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 43  1  0  0  0  0
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 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
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 15 24  1  0  0  0  0
 15 27  2  0  0  0  0
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 32 40  1  0  0  0  0
 32 41  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000364

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(CC\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(/C)CCC=C(C)C)=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19-,35-20-,36-24-,37-25-,38-26-,39-29-,40-31-

> <INCHI_KEY>
IFTRFNLCKUZSNG-ZZAFTVETSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.887

> <EXACT_MASS>
552.433116423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.053480438924677e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.75010985685098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6Z,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
10.651060662666664

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.6440173380742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079706816326345

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
199.58070000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
psi,psi-caroten-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$