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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   
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
InChI=1S/C26H32O3/c1-21(13-9-15-23(3)17-19-25(5)27)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)29-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16-
InChIKey
QJUIMMSGBIDDCA-XXTRIWPXSA-N
Canonical SMILES
COC(=O)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)C)/C)/C)\C)/C
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
Source organisms
Bixa orellana L. (Ref.138) - Land plant: 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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