Mrv1652303202016132D          

 20 19  0  0  0  0            999 V2000
 9997.2734 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9882 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5584 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7030 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8435 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4187 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1287 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1323 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4139 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8479 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6988 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5616 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9840 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2773 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2671 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9840 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.9929 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7065 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4222 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1399 9998.0698    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  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>
FDB002951

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

> <INCHI_KEY>
ZQPPMHVWECSIRJ-MDZDMXLPSA-N

> <FORMULA>
C18H34O2

> <MOLECULAR_WEIGHT>
282.4614

> <EXACT_MASS>
282.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64091884376698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-octadec-9-enoic acid

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.37

> <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>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elaidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002951

> <GENERIC_NAME>
Elaidic acid

$$$$