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Entry
CA00724                                                            
Classification
Carotenoid Name
Agelaxanthin A
IUPAC name (3R)-beta,phi-Caroten-3-ol
Formula
C40H52O
Molecular Weight 
548.816 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00160, CA00254, CA00255, CA00320, CA00364, CA00460, CA00540, CA00729
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    14.134
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.323
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 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
    65634-07-3
    Links to other DB
    KNApSAcK: C00022839

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