Mrv1652301082022582D          

 29 28  0  0  0  0            999 V2000
   16.4854   -5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -3.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4883   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2028   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7738   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9173   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0593   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6318   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3449   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3463   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6304   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0607   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9159   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7752   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2014   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4898   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4869   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2042   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7724   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9187   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0580   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6332   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3434   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3477   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0622   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9145   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7766   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2000   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022826

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H54O2/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/h2-26H2,1H3,(H,28,29)

> <INCHI_KEY>
VXZBFBRLRNDJCS-UHFFFAOYSA-N

> <FORMULA>
C27H54O2

> <MOLECULAR_WEIGHT>
410.7165

> <EXACT_MASS>
410.412380972

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.005295074211155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosanoic acid

> <ALOGPS_LOGP>
9.98

> <JCHEM_LOGP>
11.146838092666666

> <ALOGPS_LOGS>
-7.39

> <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>
127.69459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022826

> <GENERIC_NAME>
Heptacosanoic acid

$$$$