Mrv0541 02241211082D          

 15 15  0  0  0  0            999 V2000
    0.2062    1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726   -1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    0.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011264

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C\CC1C(O)CCC1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3+

> <INCHI_KEY>
LYSGIJUGUGJIPS-ONEGZZNKSA-N

> <FORMULA>
C12H20O3

> <MOLECULAR_WEIGHT>
212.2854

> <EXACT_MASS>
212.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.748740551566755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetic acid

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.028796624

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.999427344551062

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.849855366098545

> <JCHEM_PKA_STRONGEST_BASIC>
-1.049451099996372

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
59.4817

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011264

> <GENERIC_NAME>
6-Epi-7-isocucurbic acid

$$$$