Mrv0541 02241212452D          

 17 17  0  0  0  0            999 V2000
    1.1491    0.1179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4346   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -1.5322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8636   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9943   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  6  0  0  0
  7 12  1  6  0  0  0
  4 13  1  6  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005315

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H](CCC=C(C)C)C1C[C@@H](O)C(C)=C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13?,14+,15+/m0/s1

> <INCHI_KEY>
FPSDOHYYKFXKFR-CQFAYMELSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.3657

> <EXACT_MASS>
238.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.0365168543615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.843504333666667

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.897535530019379

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.272306778876924

> <JCHEM_PKA_STRONGEST_BASIC>
-2.973720823815124

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
73.4594

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005315

> <GENERIC_NAME>
2,5-Dihydroxybisabola-3,10-diene

$$$$