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Entry
CA00897                                                            

Classification
Carotenoid Name
IUPAC name 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate
Formula
C43H60O4
Molecular Weight 
640.91 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 and 2 including one carboxylic acid methyl ester and one ester (11 in total)
Number of
conjugated multiple bonds 
9 and 2 including one carboxylic acid methyl ester and one ester (11 in total)
Isomers 
  • Constitutional isomer: CA00274
  • InChI

    InChIKey

    Canonical SMILES

    XLogP
    12.686
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    47
    TPSA
    (Topological Polar Surface Area) 
    52.600 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Bixa orellana (Ref.143) - Land plant: Bixaceae (Streptophyta - Bixaceae)
    References
  • Ref.143: Mercadante, A. Z.; Steck, A.; Pfander, H., Phytochemistry (1999), 52(1), 135-139., "Three minor carotenoids from annatto (Bixa orellana) seeds".
  • CAS
    247030-33-7
    Links to other DB
    KNApSAcK: C00023150

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