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Entry
CA00585                                                            

Classification
Carotenoid Name
IUPAC name 5',6'-Epoxy-3'-hydroxy-3-methoxy-4,5-didehydro-5',6'-dihydro-4,6-cyclo-5,6-seco-beta,beta-caroten-5-one
Formula
C41H56O4
Molecular Weight 
612.858 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
  • Cis/trans isomer: CA00977
  • Constitutional isomer: CA00586
  • InChI

    InChIKey

    Canonical SMILES

    XLogP
    9.420
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    2
    Complexity of molecule
    0.297
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    59.060 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Pittosporum tobira (Ref.310) - Land plant (Streptophyta - Pittosporaceae)
    References
  • Ref.310: Fujiwara, Yasuhiro; Maruwaka, Hisashi; Toki, Fujio; Hashimoto, Keiji; Maoka, Takashi, Chemical & Pharmaceutical Bulletin (2001), 49(8), 985-987., "Structure of three new carotenoids with a 3-methoxy-5-keto-5,6-seco-4,6-cyclo-β end group from the seeds of Pittosporum tobira".
  • CAS
    367252-33-3
    Links to other DB
    KNApSAcK: C00023171

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