Mrv1533005141521352D          

 21 21  0  0  0  0            999 V2000
   -5.8263    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -3.1599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8743   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 19 21  2  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
FDB030134

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC1OC1=CC=CCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1

> <INCHI_KEY>
ZFVKKBAQVWQQHP-UHFFFAOYSA-M

> <FORMULA>
C18H29O3

> <MOLECULAR_WEIGHT>
293.428

> <EXACT_MASS>
293.212218374

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76468016036446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-(3-pentyloxiran-2-ylidene)undec-9-enoate

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.151623286333334

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.98816728396367

> <JCHEM_PKA_STRONGEST_BASIC>
-4.872455108900421

> <JCHEM_POLAR_SURFACE_AREA>
52.66

> <JCHEM_REFRACTIVITY>
99.2536

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(3-pentyloxiran-2-ylidene)undec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030134

> <GENERIC_NAME>
(9Z)-(13S)-12,13-epoxyoctadeca-9,11-dienoate

$$$$