Mrv1652305261923512D          

 29 28  0  0  0  0            999 V2000
   -2.8054    0.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  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>
FDB012759

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3

> <INCHI_KEY>
CNNRPFQICPFDPO-UHFFFAOYSA-N

> <FORMULA>
C28H58O

> <MOLECULAR_WEIGHT>
410.7595

> <EXACT_MASS>
410.448766478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.171138252476204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosan-1-ol

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
11.474969905999998

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
132.5589

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosanol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012759

> <GENERIC_NAME>
1-Octacosanol

$$$$