Mrv0541 02241212512D          

 21 23  0  0  0  0            999 V2000
   -1.5321    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    1.1438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6053    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    0.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  5  1  1  0  0  0  0
  3  7  1  0  0  0  0
 11  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  2  0  0  0  0
 14  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB001527

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C1CC(C)=C2C(=O)C=C(CO)[C@]2([H])[C@H]2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10?,13-,14-/m0/s1

> <INCHI_KEY>
NIYXMGSLECQTQT-RYQGGHCKSA-N

> <FORMULA>
C15H16O4

> <MOLECULAR_WEIGHT>
260.2851

> <EXACT_MASS>
260.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.162347611037063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.3274206803333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.675709580234685

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.389920866011945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605630390411546

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
70.29440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001527

> <GENERIC_NAME>
8-Deoxylactucin

$$$$