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Entry
CA00040                                                            
Classification
Carotenoid Name
Methyl (9Z)-6'-oxo-6,6'-diapocaroten-6-oate
IUPAC name Methyl-(9Z)-6'-oxo-6,6'-diapocaroten-6-oate
Formula
C25H32O3
Molecular Weight 
380.506 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one carboxylic acid methyl ester (10 in total)
Number of
conjugated multiple bonds 
10 including one carboxylic acid methyl ester (10 in total)
Isomers 
InChI

InChIKey

Canonical SMILES

XLogP
6.507
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
28
TPSA
(Topological Polar Surface Area) 
46.530 Å2
Reaction
Pathway
Major carotenoid information

Minor carotenoid information

Source organisms
Bixa orellana L. (Ref.139) - Land plant: Bixaceae (Streptophyta - Bixaceae)
References
  • Ref.139: Benevides, Clicia Maria de Jesus; Veloso, Marcia Cristina da Cunha; Pereira, Pedro Afonso de Paula; Bittencourt de Andrade, Jailson, Food Chemistry (2011), 126(3), 927-934., "A chemical study of β-carotene oxidation by ozone in an organic model system and the identification of the resulting products".
    • CAS
    101034-51-9
    Links to other DB

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