Mrv1652309042000412D          

 20 19  0  0  0  0            999 V2000
   -3.7393   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958   -0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8826    0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621   -0.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.1986    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
  4  6  2  0  0  0  0
  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 11 16  1  0  0  0  0
 10 20  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002952

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(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/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-

> <INCHI_KEY>
UWHZIFQPPBDJPM-FPLPWBNLSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.4614

> <EXACT_MASS>
282.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09733266607341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z)-octadec-11-enoic acid

> <ALOGPS_LOGP>
7.67

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.36

> <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>
87.40219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-vaccenic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002952

> <GENERIC_NAME>
Vaccenic acid

$$$$