Mrv0541 02241217472D          

 19 21  0  0  0  0            999 V2000
   -1.0906    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -1.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -1.0142    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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014671

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C3OC(=O)C(=C)C3C(O)CC(=C)C2CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3

> <INCHI_KEY>
YGMIBVIKXJJQQJ-UHFFFAOYSA-N

> <FORMULA>
C15H18O4

> <MOLECULAR_WEIGHT>
262.301

> <EXACT_MASS>
262.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.117443377330737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-9-methyl-3,6-dimethylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
1.154488685

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.477140277542325

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.713471484654601

> <JCHEM_PKA_STRONGEST_BASIC>
-2.924091549163374

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
68.4319

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-9-methyl-3,6-dimethylidene-octahydroazuleno[4,5-b]furan-2,8-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014671

> <GENERIC_NAME>
Grosheimin

$$$$