LMFA01030123
  Mrv1652303312018262D          

 20 19  0  0  0  0            999 V2000
   12.1444    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4299    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8590    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2879    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0024    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4314    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1459    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8604    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1459    6.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7155    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2866    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5722    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    5.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  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  1  0  0  0  0
  9 11  2  0  0  0  0
 12  2  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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
M  END
> <DATABASE_ID>
YMDB00884

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+

> <INCHI_KEY>
OYHQOLUKZRVURQ-AVQMFFATSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44594461144679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E,12E)-octadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.26

> <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>
88.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linoelaidic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00884

> <GENERIC_NAME>
Linoleic acid

> <SYNONYMS>
(9Z,12Z)-9,12-Octadecadienoate; (9Z,12Z)-9,12-Octadecadienoic acid; (Z,Z)-9,12-Octadecadienoate; (Z,Z)-9,12-Octadecadienoic acid; 9-cis,12-cis-Linoleate; 9-cis,12-cis-Linoleic acid; 9Z,12Z-Linoleate; 9Z,12Z-Linoleic acid; 9Z,12Z-Octadecadienoate; 9Z,12Z-Octadecadienoic acid; all-cis-9,12-Octadecadienoate; all-cis-9,12-Octadecadienoic acid; cis-9,cis-12-Octadecadienoate; cis-9,cis-12-Octadecadienoic acid; cis-D9,12-Octadecadienoate; cis-D9,12-Octadecadienoic acid; cis,cis-Linoleate; cis,cis-Linoleic acid; Linolate; Linoleate; Linoleic acid; Linolic acid

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