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Carotenoids DB          Carotenoids DB: CA01081   
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Entry
CA01081                                                            
Classification
Carotenoid Name
Allenicmytiloxanthin
IUPAC name (3S,5R,3'S)-3,5,3',8'-tetrahydroxy-6,7-didehydro-beta,kappa-caroten-6'-one
Formula
C40H56O5
Molecular Weight 
616.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA01077, CA00424, CA00512, CA00513, CA00650, CA01080
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    9.733
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    1
    Complexity of molecule
    0.297
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    97.990 Å2
    Reaction
  • Substrate: CR00142
  • Product: CR00387
    • Pathway
  • Pathway: CB000070
    • Major carotenoid information

    Minor carotenoid information

    Source organisms
    Crassostrea gigas (Ref.483) - Shellfish: pacific oyster (Mollusca - Ostreidae)
    References
  • Ref.483: Takashi Maoka, Keiji Hashimoto, Naoshige Akimoto, and Yasuhiro Fujiwara, J. Nat. Prod., 2001, 64 (5), pp 578–581, DOI: 10.1021/np000476w, "Structures of Five New Carotenoids from the Oyster Crassostrea gigas".
    • CAS

    Links to other DB
    MassBank: CA000081

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