5-(4-Hydroxy,14Z,17Z-tricosadienyl)-resorcinol .mol
  Mrv2104 01152321263D          

 32 32  0  0  1  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
   -4.6776    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
    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
   -5.4464    1.1482    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    0.8017    0.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3613    0.0048    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  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 31  1  0  0  0  0
 31 14  1  0  0  0  0
 14 30  1  0  0  0  0
 30 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
  6  5  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002938

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCCC[C@@H](O)CCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(30)22-19-20-26-23-28(31)25-29(32)24-26/h6-7,9-10,23-25,27,30-32H,2-5,8,11-22H2,1H3/b7-6+,10-9+/t27-/m1/s1

> <INCHI_KEY>
BDITWLFWHFPXEG-PLVDUWFESA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.7

> <EXACT_MASS>
444.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0046664264566904185

> <JCHEM_AVERAGE_POLARIZABILITY>
56.73224136215133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4R,14E,17E)-4-hydroxytricosa-14,17-dien-1-yl]benzene-1,3-diol

> <JCHEM_LOGP>
9.549485351666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811162869823852

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.358857354433443

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6843631127252827

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
140.1857

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4R,14E,17E)-4-hydroxytricosa-14,17-dien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$