Mrv1533007131514022D          

 27 26  0  0  1  0            999 V2000
    1.5395    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5408   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 17 22  1  1  0  0  0
 22 21  1  0  0  0  0
 23  6  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
 26 14  1  0  0  0  0
 17 27  1  1  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
FDB030132

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1

> <INCHI_KEY>
JGUNZIWGNMQSBM-UINYOVNOSA-M

> <FORMULA>
C18H31O4

> <MOLECULAR_WEIGHT>
311.443

> <EXACT_MASS>
311.222783058

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5932473954807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
5.640401104666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712374047588172

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745143435034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236807609084804

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
102.22159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030132

> <GENERIC_NAME>
(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate

$$$$