Mrv1652309272007362D          

 15 15  0  0  0  0            999 V2000
 9999.3011 9999.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3011 9998.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5868 9998.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0154 9998.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.561010000.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.275110000.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.099510000.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.814610000.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.529810000.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193710001.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.175310001.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.507910000.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7628 9999.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5878 9999.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.842710000.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  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
 14  1  1  1  0  0  0
 15  5  1  6  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015493

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1

> <INCHI_KEY>
ZNJFBWYDHIGLCU-HWKXXFMVSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.928474980220432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.4143108776666664

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.714081549780867

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4223839862661904

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
58.55650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jasmonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015493

> <GENERIC_NAME>
Jasmonic acid

$$$$