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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   
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
InChI=1S/C25H32O3/c1-21(13-8-15-23(3)17-10-20-26)11-6-7-12-22(2)14-9-16-24(4)18-19-25(27)28-5/h6-19,26H,20H2,1-5H3/b7-6+,13-8+,14-9+,17-10+,19-18+,21-11+,22-12+,23-15+,24-16-
InChIKey
NGCNVFOVKPVDLT-PASTWLGUSA-N
Canonical SMILES
OC/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C
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
Source organisms
Bixa orellana L. (Ref.139) - Land plant: 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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