Mrv0541 02241209052D          

 16 17  0  0  0  0            999 V2000
   -0.0409   -2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  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
  6 14  2  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
  9 15  1  0  0  0  0
 10 11  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>
FDB020101

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1CCC2=C(C1O)C(=O)C(CO)=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3

> <INCHI_KEY>
BFQQKLXDPGTJKC-UHFFFAOYSA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.253

> <EXACT_MASS>
224.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.725180100931045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydro-4H-chromen-4-one

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.38567767100000017

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.932423888258903

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.980631443162828

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8556987049056444

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
60.1544

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020101

> <GENERIC_NAME>
Epi-diplosporin

$$$$