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Entry
CA00999                                                            
Classification
Carotenoid Name
Agelaxanthin B
IUPAC name 19,3',8'-Trihydroxy-3,19-dimethoxy-7,8-didehydro-beta,kappa-caroten-6'-one
Formula
C42H58O5
Molecular Weight 
642.884 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
  • Constitutional isomer: CA00358, CA00429, CA00765
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    8.512
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    2
    Complexity of molecule
    0.286
    Number of heavy atoms
    47
    TPSA
    (Topological Polar Surface Area) 
    75.990 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Agelas schmidtii (Ref.369) - Sea sponge (Porifera - Agelasidae)
    References
  • Ref.369: Buchecker, Richard; Eugster, Conrad Hans; Litchfield, Carter, Helvetica Chimica Acta, Volume60, Issue8, Pages2780-8, 1977, ISSN:0018-019X, "Carotenoids from marine sponges (Porifera): isolation and structure of the seven main carotenoids from Agelas schmidtii".
    • CAS

    Links to other DB

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