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Entry
CA01110                                                            

Classification
Carotenoid Name
Tetrahydroionone
IUPAC name 9-Apo-5,6,7,8,-tetrahydro-beta-caroten-9-one
Formula
C13H24O
Molecular Weight 
196.322 g/mol
Structure      Search similar carotenoids

Mol file
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Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
  • Constitutional isomer: CA01109
  • InChI
    InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10,12H,5-9H2,1-4H3
    InChIKey
    PQCDGQHNORPNBR-UHFFFAOYSA-N
    Canonical SMILES
    CC(=O)CCC1C(C)CCCC1(C)C
    XLogP
    5.073
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.158
    Number of heavy atoms
    14
    TPSA
    (Topological Polar Surface Area) 
    17.070 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

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