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Carotenoids DB          Carotenoids DB: CA00041   
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Entry
CA00041                                                            
Classification
Carotenoid Name
Methyl (9Z)-6'-oxo-6,5'-diapocaroten-6-oate
IUPAC name Methyl-(9Z)-6'-oxo-6,5'-diapocaroten-6-oate
Formula
C26H32O3
Molecular Weight 
392.516 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone and one carboxylic acid methyl ester (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone and one carboxylic acid methyl ester (11 in total)
Isomers 
InChI

InChIKey

Canonical SMILES

XLogP
6.865
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
29
TPSA
(Topological Polar Surface Area) 
43.370 Å2
Reaction
Pathway
Major carotenoid information

Minor carotenoid information

Source organisms
Bixa orellana L. (Ref.138) - 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".
    • CAS
    201996-49-8
    Links to other DB
    KNApSAcK: C00023147

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