5-(4-Hydroxy,12Z,15Z-heneicosenyl)-resorcinol .mol
  Mrv2104 01152321193D          

 30 30  0  0  1  0            999 V2000
    5.1244   -1.4444   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -1.6454   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -1.0979   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -1.2989   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.7514   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.9524   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.4048    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -0.6059   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.0583    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -0.2594   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    0.2881    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.0871    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    0.6346    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    0.4336    0.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9666    0.9811    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    0.7801    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653    1.3277    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    1.6696    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2031    0.4064    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296    0.7618   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    1.1300    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2475    1.4855    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9073    0.2223   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7549    2.0097   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0840   -0.4807   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -1.9919   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -1.7928   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -2.3397   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -0.2962    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724   -2.0591    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 14  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002930

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(28)20-17-18-24-21-26(29)23-27(30)22-24/h6-7,9-10,21-23,25,28-30H,2-5,8,11-20H2,1H3/b7-6+,10-9+/t25-/m1/s1

> <INCHI_KEY>
HQUOSUBRAOQHDN-BBFBSBRWSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0046664264566904185

> <JCHEM_AVERAGE_POLARIZABILITY>
52.25498835521402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4R,12E,15E)-4-hydroxyhenicosa-12,15-dien-1-yl]benzene-1,3-diol

> <JCHEM_LOGP>
8.660348021666668

> <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>
-2.684363112727363

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
130.9837

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4R,12E,15E)-4-hydroxyhenicosa-12,15-dien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$