Mrv0541 05061312212D          

 17 19  0  0  0  0            999 V2000
    2.5472   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    3.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041036

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C(O)C3=C(C)C(=O)CC13C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3

> <INCHI_KEY>
BOBZQUWDNGGBHD-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.64046976666802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-3-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.2373596633333337

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.62895495730678

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.265023203858014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1202763482180753

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.5595

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-3-one

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0041036

> <GENERIC_NAME>
Sugeonol

$$$$