Mrv1652303192021392D          

 21 21  0  0  0  0            999 V2000
    2.4749   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013828

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+

> <INCHI_KEY>
FPIPGXGPPPQFEQ-MKOSUFFBSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.4516

> <EXACT_MASS>
286.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.864701839190474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
4.694093173000001

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.435769749539965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1707943115512176

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-cis-retinol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013828

> <GENERIC_NAME>
Retinol

$$$$