Mrv1652305251817432D          

 22 21  0  0  0  0            999 V2000
 9990.2888 9987.3755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9989.5754 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8600 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.1446 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3202 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6056 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.8908 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1762 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4616 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7470 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0322 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3176 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.6030 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.8864 9987.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.6030 9988.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0042 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7196 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4330 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1484 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8637 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2888 9986.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0042 9986.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030136

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1

> <INCHI_KEY>
JDSRHVWSAMTSSN-IRQZEAMPSA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.4443

> <EXACT_MASS>
312.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.13716024232122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.640401104666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712374089551586

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167201984285

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2368076090774425

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
91.38449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-HpODE

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030136

> <GENERIC_NAME>
(9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate

$$$$