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Entry
CA00498                                                            

Classification
Carotenoid Name
(3S,3'S,4'S)-4-Keto-4'-hydroxydiatoxanthin
IUPAC name (3S,3'S,4'S)-3,3',4'-Trihydroxy-7',8'-didehydro-beta,beta-caroten-4-one
Formula
C40H52O4
Molecular Weight 
596.816 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI

InChIKey

Canonical SMILES

XLogP
9.339
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
1
Complexity of molecule
0.312
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
77.760 Å2
Reaction
Pathway
Major carotenoid information

Minor carotenoid information

Source organisms
Asterina pectinifera (Ref.448) - Starfish (Echinodermata - Asteriidae)
Asterias amurensis (Ref.448) - Starfish (Echinodermata - Asteriidae)
References
  • Ref.448: Maoka, Takashi; Tsushima, Miyuki; Matsuno, Takao, Comparative Biochemistry and Physiology, Part B: Biochemistry & Molecular Biology (1989), 93B(4), 829-34., "New acetylenic carotenoids from the starfishes Asterina pectinifera and Asterias amurensis".
  • CAS
    124417-90-9
    Links to other DB
    KNApSAcK: C00023020
    LipidBank: VCA0074

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