Mrv1652303202021142D          

 20 19  0  0  0  0            999 V2000
   -1.4300   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  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
 13 16  2  0  0  0  0
 14 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
M  END
> <DATABASE_ID>
FDB030008

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCC\C=C\CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+

> <INCHI_KEY>
CNVZJPUDSLNTQU-OUKQBFOZSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.4614

> <EXACT_MASS>
282.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.65679002943827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-octadec-6-enoic acid

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
petroselenic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030008

> <GENERIC_NAME>
Petroselaidic acid

$$$$