Mrv0541 02241220552D          

 33 32  0  0  0  0            999 V2000
   15.8961  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    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
  2  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006033

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)

> <INCHI_KEY>
ONLMUMPTRGEPCH-UHFFFAOYSA-N

> <FORMULA>
C31H62O2

> <MOLECULAR_WEIGHT>
466.8228

> <EXACT_MASS>
466.474981228

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5551526780426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontanoic acid

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
12.925112752666669

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
146.0986

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB006033

> <GENERIC_NAME>
Melissic acid

$$$$