Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA01111   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA01111                                                            

Classification
Carotenoid Name
2,4,4-trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one
IUPAC name 9-Apo-7,8,-dihydro-3-oxo-beta-caroten-9-one
Formula
C13H20O2
Molecular Weight 
208.29 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2 including one ketone (2 in total)
Number of
conjugated multiple bonds 
2 including one ketone (2 in total)
Isomers 
InChI
InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3
InChIKey
QUHPCHDTFDSTTL-UHFFFAOYSA-N
Canonical SMILES
CC(=O)CCC1=C(C)C(=O)CCC1(C)C
XLogP
1.389
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
0
Complexity of molecule
0.171
Number of heavy atoms
15
TPSA
(Topological Polar Surface Area) 
34.140 Å2
Source organisms
Phormidium sp. (Ref.532) - Cyanobacteria
References
  • Ref.532 : C. Höckelmann andF. Jüttner, Flavour and Fragrance Journal, Volume 20, Issue 4, pages 387–394, July/August 2005, "Off-flavours in water: hydroxyketones and β-ionone derivatives as new odour compounds of freshwater cyanobacteria".
  • CAS
    72008-46-9
    Links to other DB

       Search other references with Google Scholar