nonadecylresorcinol_19_COOH.mol
  Mrv2104 01152322032D          

 29 29  0  0  0  0            999 V2000
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2164   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002921

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O4/c26-23-19-22(20-24(27)21-23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(28)29/h19-21,26-27H,1-18H2,(H,28,29)

> <INCHI_KEY>
ZRZZSFKRNUDZEL-UHFFFAOYSA-N

> <FORMULA>
C25H42O4

> <MOLECULAR_WEIGHT>
406.607

> <EXACT_MASS>
406.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9957902971299866

> <JCHEM_AVERAGE_POLARIZABILITY>
51.900106572518645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-(3,5-dihydroxyphenyl)nonadecanoic acid

> <JCHEM_LOGP>
8.561530767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.359049053499598

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.95200264293694

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6650579160485925

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
119.54439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
19-(3,5-dihydroxyphenyl)nonadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$