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Entry
CA01106                                                            

Classification
Carotenoid Name
4-oxo-β-Ionone;
4-oxo-beta-Ionone
IUPAC name 9-Apo-4-oxo-beta-caroten-9-one
Formula
C13H18O2
Molecular Weight 
206.274 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
4 incluing two ketones (4 in total)
Number of
conjugated multiple bonds 
4 incluing two ketones (4 in total)
Isomers 
InChI
InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKey
OBHGOXFSRVNKBS-AATRIKPKSA-N
Canonical SMILES
CC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C
XLogP
1.677
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
0
Complexity of molecule
0.182
Number of heavy atoms
15
TPSA
(Topological Polar Surface Area) 
34.140 Å2
Source organisms
Homarus sp. (Ref.531) - Crustacean: Lobster
Phormidium sp. (Ref.532) - Cyanobacteria
References
  • Ref.531 : Shamima Begum,a Michele Cianci, Bo Durbeej, Olle Falklof, Alfons Hadener, John R. Helliwell, Madeleine Helliwell, Andrew C. Regana and C. Ian F. Watta, Phys. Chem. Chem. Phys, 2015, 17, 16723, "On the origin and variation of colors in lobster carapace".
  • 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

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