Mrv0541 02241220432D          

 16 16  0  0  1  0            999 V2000
    2.2696   -0.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641   -0.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8902    1.9096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2228    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    3.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    1.3154    0.0000 O   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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033857

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10+/m1/s1

> <INCHI_KEY>
RZGFUGXQKMEMOO-SZXTZRQCSA-N

> <FORMULA>
C12H18O4

> <MOLECULAR_WEIGHT>
226.2689

> <EXACT_MASS>
226.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.897110097780953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2S)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl]acetic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.9776322610000004

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.791594249561193

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.462628719201375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0150707610109873

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
60.485200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tuberonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Epi-12-hydroxyjasmonic acid

> <CAS>
124649-26-9

$$$$