Carotenoids obi
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Carotenoids DB          Carotenoids DB: CA00726   
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Entry
CA00726                                                            
Classification
Carotenoid Name
Isoclathriaxanthin
IUPAC name (3S)-3-Hydroxy-beta,phi-caroten-4-one
Formula
C40H50O2
Molecular Weight 
562.8 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one ketone (14 in total)
Number of
conjugated multiple bonds 
14 including one ketone (14 in total)
Isomers 
  • Constitutional isomer: CA00465, CA00464, CA00466
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    13.700
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.326
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Tedania digitata (Ref.371) - Sea sponge (Porifera - Tedaniidae)
    References
  • Ref.371: Tanaka, Yoshito; Akase, Shin-Ichirou; Yamada, Shoji, Fisheries Science (2001), 67(2), 378-379., "Absolute stereochemistry of two carotenoids, clathriaxanthin and isoclathriaxanthin isolated from the marine sponge Tedania digitata".
    • CAS
    82438-78-6
    Links to other DB
    KNApSAcK: C00022986

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