Mrv1533005141521352D          

 23 23  0  0  0  0            999 V2000
   -5.6876    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -1.3869    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7066   -1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  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
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
FDB030078

> <DATABASE_NAME>
foodb

> <SMILES>
CCC=CCC1C(CC(=O)NC(C(C)CC)C([O-])=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1

> <INCHI_KEY>
IBZYPBGPOGJMBF-UHFFFAOYSA-M

> <FORMULA>
C18H28NO4

> <MOLECULAR_WEIGHT>
322.426

> <EXACT_MASS>
322.202381966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27712252201043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.2098557666666676

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.43096505365122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.057683122423994

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7623190411184789

> <JCHEM_POLAR_SURFACE_AREA>
86.29999999999998

> <JCHEM_REFRACTIVITY>
100.2876

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-{2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetamido}pentanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030078

> <GENERIC_NAME>
(-)-jasmonoyl-L-isoleucine

$$$$