12-Hydroxyfarnesol
  Mrv2104 06072104282D          

 17 16  0  0  0  0            999 V2000
   -4.1839    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000939

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h6,9-10,16-17H,4-5,7-8,11-12H2,1-3H3/b13-6+,14-10+,15-9+

> <INCHI_KEY>
FLIKBVTXNBEPQQ-RDUMTQBOSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.42395202366427e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.64301993535738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene-1,12-diol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.881326414333334

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.815830404849756

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.158211152107278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
76.75939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene-1,12-diol

> <JCHEM_VEBER_RULE>
0

$$$$