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Entry
CA00574                                                            

Classification
Carotenoid Name
Ceratoxanthin
IUPAC name 5-Hydroxy-5,6-seco-beta,beta-caroten-6-one
Formula
C40H58O2
Molecular Weight 
570.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
InChI
InChI=1S/C40H58O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28,36,41H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChIKey
TUNCSYYNDGSMRA-JLTXGRSLSA-N
Canonical SMILES
CC(CCCC(C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)(C)C)O
XLogP
11.919
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.060
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Ceratozamia fuscoviridis (Ref.222) - Land plant: Zamiaceae
Ceratozamia robusta (Ref.222) - Land plant: Zamiaceae
Ceratozamia spinosa (Ref.222) - Land plant: Zamiaceae
Ceratozamia kuesteriana (Ref.222) - Land plant: Zamiaceae
Ceratozamia hildae (Ref.222) - Land plant: Zamiaceae
References
  • Ref.222 : Cardini, Franco; Pucci, Susanna; Calamassi, Roberto, Journal of Plant Physiology¬†(2006),¬†163(2),¬†128-140., "Quantitative variations of individual carotenoids in relationship with the leaflet development of six species of the genus Ceratozamia (Cycads)".
  • CAS
    126223-72-1
    Links to other DB
    KNApSAcK: C00023167

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