Mrv1652303192021392D          

 21 21  0  0  0  0            999 V2000
10000.386410003.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.101110002.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.815610003.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.959910002.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.673010003.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.388410002.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.105810003.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.819010002.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.673010003.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.815610003.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.954610001.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.484710002.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.959410003.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.958010003.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.243410002.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.672710002.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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  1 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB023840

> <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-OVSJKPMPSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.4516

> <EXACT_MASS>
286.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5403584594368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,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>
97.92339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-sol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB023840

> <GENERIC_NAME>
11-cis-Retinol

$$$$