Mrv0541 02241217332D          

 30 30  0  0  0  0            999 V2000
    1.8557    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    3.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    3.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -3.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023671

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-22-25(29)23(27)17-24(28)26(22)30/h9,11,13,15,17,27,30H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+

> <INCHI_KEY>
FXIRKSMTDSBFCE-YKBIRWAZSA-N

> <FORMULA>
C26H36O4

> <MOLECULAR_WEIGHT>
412.5616

> <EXACT_MASS>
412.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.967365575283324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
6.5766373730000005

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.113490509494587

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7851911607829445

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141924259568921

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
129.9301

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Boviquinone 4

> <CAS>
28129-52-4

$$$$