Mrv0541 02241214262D          

 19 20  0  0  0  0            999 V2000
   -0.6463   -1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    2.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -1.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  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  2  0  0  0  0
  6 17  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
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014521

> <DATABASE_NAME>
foodb

> <SMILES>
C\C1=C\C2OC(=O)C(=C)C2CC\C(=C/CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3,(H,16,17)/b9-8-,11-5+

> <INCHI_KEY>
KZWCOWFKXMTBRH-IMDCMVKOSA-N

> <FORMULA>
C15H18O4

> <MOLECULAR_WEIGHT>
262.301

> <EXACT_MASS>
262.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.114242783108267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylic acid

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.007859245666666

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.569612065092144

> <JCHEM_PKA_STRONGEST_BASIC>
-6.874751580755802

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
71.66359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014521

> <GENERIC_NAME>
Taraxinic acid

$$$$