Mrv0541 10111201472D          

 16 16  0  0  0  0            999 V2000
   -0.5948   -2.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    0.0711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0127    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1003    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    2.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    1.8265    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 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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
  7 10  2  0  0  0  0
  8  9  1  6  0  0  0
 11 12  1  0  0  0  0
  4  3  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015494

> <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-WQMVXFAESA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.2961

> <EXACT_MASS>
224.141244506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.025688758104607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1R,2R)-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 jasmonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015494

> <GENERIC_NAME>
Methyl jasmonate

$$$$