5-(Henei-12Z,15Z-cosadienyl)-resorcinol.mol
  Mrv2104 01152321132D          

 29 29  0  0  0  0            999 V2000
   -5.6027    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0316    1.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -1.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1156    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  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
M  END
> <DATABASE_ID>
PHUB002929

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3/b7-6+,10-9+

> <INCHI_KEY>
CFGQZPIKGWYREM-AVQMFFATSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.647

> <EXACT_MASS>
400.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929168188

> <JCHEM_AVERAGE_POLARIZABILITY>
51.88143779054531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(12E,15E)-henicosa-12,15-dien-1-yl]benzene-1,3-diol

> <JCHEM_LOGP>
10.047066548666667

> <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>
129.3142

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(12E,15E)-henicosa-12,15-dien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$