5-(Tri-14Z,17Z-cosadienyl)-resorcinol.mol
  Mrv2104 01152321243D          

 31 31  0  0  0  0            999 V2000
    4.4135   -1.0762   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -1.2773   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -0.7297   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -0.9307   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.3832   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.5842   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.0367    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -0.2377   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.3097    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.1087   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    0.6562    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    0.4552    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.0028    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    0.8017    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    1.3493    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9763    1.6958    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2543    2.0378    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9140    0.7745    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1404    1.1300   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7320    1.4982    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9585    1.8537    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    0.5904   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    2.3778   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950   -0.1125   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -1.6237   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -1.4246   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    1.1482    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -2.0080   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855   -1.7944   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689   -2.3778   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658   -2.1643   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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 27  1  0  0  0  0
 27 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002937

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h6-7,9-10,24-26,30-31H,2-5,8,11-23H2,1H3/b7-6+,10-9+

> <INCHI_KEY>
PHMDVSHQOMBEKM-AVQMFFATSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929168188

> <JCHEM_AVERAGE_POLARIZABILITY>
56.16940024418913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(14E,17E)-tricosa-14,17-dien-1-yl]benzene-1,3-diol

> <JCHEM_LOGP>
10.936203878666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6650579160485925

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
138.5162

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(14E,17E)-tricosa-14,17-dien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$