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Entry
CA01107                                                            

Classification
Carotenoid Name
β-Ionone-5,6-epoxide;
beta-Ionone-5,6-epoxide
IUPAC name 9-Apo-5,6-Epoxy-beta-caroten-9-one
Formula
C13H20O2
Molecular Weight 
208.29 g/mol
Structure   
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/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+
InChIKey
ZTJZJYUGOJYHCU-RMKNXTFCSA-N
Canonical SMILES
CC(=O)/C=C/C12OC2(C)CCCC1(C)C
XLogP
2.217
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
0
Complexity of molecule
0.200
Number of heavy atoms
15
TPSA
(Topological Polar Surface Area) 
29.600 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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