Mrv0541 02231219462D          

 22 22  0  0  0  0            999 V2000
   17.7852  -15.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3562  -15.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0857  -21.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6732  -21.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6417  -21.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2127  -19.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6417  -16.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4983  -21.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273  -21.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2127  -21.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4983  -22.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273  -22.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2127  -23.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0707  -15.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273  -19.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3562  -16.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2127  -20.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0707  -16.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273  -20.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6417  -19.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3562  -17.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6417  -18.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023204

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCCC(C)(C)C1\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14,17-18H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

> <INCHI_KEY>
WWDMJSSVVPXVSV-YCNIQYBTSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.07067757171936

> <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-(2,2,6-trimethylcyclohexyl)nona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
5.463605017

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.936687619573186

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.2074

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retinyl ester

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB023204

> <GENERIC_NAME>
Retinyl ester

$$$$