Mrv0541 10111201452D          

 16 16  0  0  1  0            999 V2000
    0.9641   -0.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.8526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8902    1.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2228    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001424

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/C[C@H]1[C@@H](CC(=O)OC)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1

> <INCHI_KEY>
GEWDNTWNSAZUDX-KWKBKKAHSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.2961

> <EXACT_MASS>
224.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.201511264433073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.560204933666667

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.880354377682645

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
63.3256

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-epi-jasmonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001424

> <GENERIC_NAME>
Methyl epijasmonate

$$$$