Mrv1652305221920052D          

 28 27  0  0  0  0            999 V2000
   -0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002934

> <DATABASE_NAME>
foodb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O2/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/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9+

> <INCHI_KEY>
GWHCXVQVJPWHRF-MDZDMXLPSA-N

> <FORMULA>
C24H46O2

> <MOLECULAR_WEIGHT>
366.6208

> <EXACT_MASS>
366.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.50077672705903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15E)-tetracos-15-enoic acid

> <ALOGPS_LOGP>
9.45

> <JCHEM_LOGP>
9.451210441

> <ALOGPS_LOGS>
-7.32

> <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>
115.00819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-tetracos-15-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002934

> <GENERIC_NAME>
Nervonic acid

$$$$