Mrv0541 10111201482D          

 16 16  0  0  1  0            999 V2000
    9.3551   -7.5384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0886   -8.3265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6853   -7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896   -7.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719   -8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391   -8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -7.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -6.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4449   -8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9920   -9.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6688   -8.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998   -9.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5742   -6.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629   -6.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9670   -6.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7556   -6.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 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>
FDB010769

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/C[C@@H]1[C@H](CC(=O)OC)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3/b5-4-/t10-,11+/m0/s1

> <INCHI_KEY>
RRZQRPDFHNQSJD-NRFYAWERSA-N

> <FORMULA>
C13H18O3

> <MOLECULAR_WEIGHT>
222.2802

> <EXACT_MASS>
222.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.521947968735066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.5580284233333326

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.471696479437334

> <JCHEM_PKA_STRONGEST_BASIC>
-5.002332444674418

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
64.41890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010769

> <GENERIC_NAME>
Methyl 3-epi-4,5-didehydrojasmonate

$$$$