Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00900   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00900                                                            

Classification
Carotenoid Name
Carotenonaldehyde
IUPAC name 5,6-Dioxo-10'-apo-5,6-seco-beta-caroten-10'-al
Formula
C27H36O3
Molecular Weight 
408.558 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone and one aldehyde (9 in total)
Number of
conjugated multiple bonds 
9 including one ketone and one aldehyde (9 in total)
Isomers 
  • Constitutional isomer: CA00820
  • InChI
    InChI=1S/C27H36O3/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26(30)27(5,6)20-10-17-25(4)29/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+
    InChIKey
    VJDIRPCMDCBBTO-FLHUAPOTSA-N
    Canonical SMILES
    O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(CCCC(=O)C)(C)C)\C)\C)/C
    XLogP
    5.690
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    30
    TPSA
    (Topological Polar Surface Area) 
    51.210 Å2
    Source organisms
    Possible product of ozonolysis (Ref.139) - Possible product of ozonolysis
    References
  • Ref.139 : Benevides, Clicia Maria de Jesus; Veloso, Marcia Cristina da Cunha; Pereira, Pedro Afonso de Paula; Bittencourt de Andrade, Jailson, Food Chemistry (2011), 126(3), 927-934., "A chemical study of β-​carotene oxidation by ozone in an organic model system and the identification of the resulting products".
  • CAS
    1272671-64-3
    Links to other DB

       Search other references with Google Scholar