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Entry
CA01002                                                            

Classification
Carotenoid Name
Apo-14'-zeaxanthinal
IUPAC name (3R)-3-Hydroxy-14'-apo-beta-caroten-14'-al
Formula
C22H30O2
Molecular Weight 
326.46 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7 including one aldehyde (7 in total)
Number of
conjugated multiple bonds 
7 including one aldehyde (7 in total)
Isomers 
InChI
InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1
InChIKey
BCNPTKKIVMTZFO-UWYNECTCSA-N
Canonical SMILES
O=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C
XLogP
4.944
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
0
Complexity of molecule
0.111
Number of heavy atoms
24
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Capsicum annuum L. (Ref.380) - Land plant: green pepper
References
  • Ref.380 : Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry¬†(2001),¬†49(3),¬†1601-1606., "Isolation of a Series of Apocarotenoids from the Fruits of the Red Paprika Capsicum annuum L.".
  • CAS
    336105-80-7
    Links to other DB
    KNApSAcK: C00022187

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