Mrv0541 02241223382D          

 15 15  0  0  0  0            999 V2000
   -1.6013    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.2370    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
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041636

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\C(=O)C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+

> <INCHI_KEY>
UPRXEFYRIACHQZ-AATRIKPKSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.297641146734748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.6568066893333344

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907051693762668

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0896806254919693

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.56929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0041636

> <GENERIC_NAME>
(3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one

> <SYNONYMS>
3-Hydroxy-b-damascone; 3-Hydroxy-beta-damascone

$$$$