Mrv0541 02241217352D          

 20 19  0  0  0  0            999 V2000
    2.5159    2.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    2.1034    0.0000 O   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
  2 20  2  0  0  0  0
  3  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
M  END
> <DATABASE_ID>
FDB012466

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC\C=C\C=C/C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-,10-9+

> <INCHI_KEY>
CUXYLFPMQMFGPL-MRZTUZPCSA-N

> <FORMULA>
C18H30O2

> <MOLECULAR_WEIGHT>
278.4296

> <EXACT_MASS>
278.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.911822169017995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E,11Z,13E)-octadeca-9,11,13-trienoic acid

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.059955137666666

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.63539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9t,11c,13t-linolenic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012466

> <GENERIC_NAME>
alpha-Eleostearic acid

$$$$