Mrv1652303192021572D          

 20 19  0  0  0  0            999 V2000
10000.489410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.204510001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.774510001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.919410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.059610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.744110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.344610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.459810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.629610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.175610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.914610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.889210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.199710001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.605010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.482810001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.199710002.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.320710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.034410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.750110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.465810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  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  2  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>
FDB093753

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC\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/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-

> <INCHI_KEY>
JBYXPOFIGCOSSB-GOJKSUSPSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.551546265318215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.28

> <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>
88.51879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-9,trans-11-CLA

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093753

> <GENERIC_NAME>
Rumenic acid

$$$$