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Entry
CA00870                                                            
Classification
Carotenoid Name
(6S,7E,9E,11E)-3-Oxo-13-apo-α-caroten-13-one;
3-oxo-13-Apo-ε-caroten-13-one;
3-oxo-13-Apo-epsilon-caroten-13-one;
(6S)-3-oxo-6-hydroxy-13-apo-α-caroten-13-one;
(6S)-3-oxo-6-hydroxy-13-apo-alpha-caroten-13-one
IUPAC name (6S,7E,9E,11E)-3-oxo-13-apo-6-hydroxy-epsilon-caroten-13-one
Formula
C18H24O3
Molecular Weight 
288.372 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An allelochemical (Ref.401).
  • Inhibites growth of germination of lettuce (Ref.401).
    • Number of
    conjugated double bonds 
    4 and 2 including two ketones (6 in total)
    Number of
    conjugated multiple bonds 
    4 and 2 including two ketones (6 in total)
    Isomers 
  • Constitutional isomer: CA01198
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    1.834
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.133
    Number of heavy atoms
    21
    TPSA
    (Topological Polar Surface Area) 
    54.370 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Chenopodium album (Ref.167) - Land plant: white goosefoot, lamb's-quarters (Streptophyta - Amaranthaceae)
    References
  • Ref.167: Della Greca, Marina; Di Marino, Cinzia; Zarrelli, Armando; D'Abrosca, Brigida, Journal of Natural Products, Volume67, Issue9, Pages1492-1495, Journal, 2004, CODEN:JNPRDF ISSN:0163-3864 DOI:10.1021/np049857q, "Isolation and phytotoxicity of apocarotenoids from Chenopodium album".
  • Ref.401: Luiz Cláudio Almeida Barbosa, Róbson Ricardo Teixeira, Ricardo Marques Montanari, 2009, "PHYTOTOXIC NATURAL PRODUCTS AS MODELS FOR THE DEVELOPMENT OF CROP PROTECTION AGENTS".
    • CAS
    761409-25-0
    Links to other DB

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