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Entry
CA00895                                                            
Classification
Carotenoid Name
Methylbixin
IUPAC name Dimethyl-(9Z)-6,6'-diapocarotene-6,6'-dioate
Formula
C26H32O4
Molecular Weight 
408.516 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including two carboxylic acid methyl esters (11 in total)
Number of
conjugated multiple bonds 
11 including two carboxylic acid methyl esters (11 in total)
Isomers 
  • Cis/trans isomer: CA00899
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    6.924
    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
    30
    TPSA
    (Topological Polar Surface Area) 
    52.600 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information
    Trace amounts in the annatto seeds (Ref.764).
    Source organisms
    Bixa orellana (Ref.138, Ref.764) - Land plant: Bixaceae (Streptophyta - Bixaceae)
    References
  • Ref.138: Mercadante, A. Z.; Steck, A.; Pfander, H., Phytochemistry (1997), 46(8), 1379-1383., "Carotenoids from annatto. Part 3. Isolation and structure elucidation of minor carotenoids from annatto (Bixa orellana L.) seeds".
  • Ref.764: A. Z. MERCADANTE, A. STECK, D. RODRIGUEZ-AMAYA,t H. PFANDER and G. BRITTON, Phytochemistry, Vol. 41, No. 4, pp. 1201 1203, 1996, “ISOLATION OF METHYL 9'Z-APO-6'-LYCOPENOATE FROM BIXA ORELLANA”.
    • CAS
    26585-94-4
    Links to other DB
    KNApSAcK: C00023148

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