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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
(3S,5R,6R)-3-ethanoyloxy-5-hydroxy-6,7-didehydro-5,6-dihydro-13-apo-beta-caroten-13-al
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Formula |
C20H28O4
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Molecular Weight |
332.424 g/mol
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Structure |
Search similar carotenoids
Mol file
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Carotenoid DB Fingerprints |
Predict biological activities of this carotenoid
(3S,5R,6R), 6,7--H, 5,6+H, 5-OH, 3-Ethanoyloxy, 13-al, 13-apo, beta
( Help )
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Biological functions/Properties |
Feeding deterrent activity against a copepod (Ref.56, Ref.232).
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Number of
conjugated double bonds |
4 including one ketone (4 in total)
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Number of
conjugated multiple bonds |
4 including one ketone (4 in total)
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Isomers |
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
4.640
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Hydrogen Bond donors
(Lipinski's definition) |
1
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Hydrogen Bond Acceptors
(Lipinski's definition) |
4
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| LipinskiFailures |
0
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| Complexity of molecule |
0.115
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| Number of heavy atoms |
24
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TPSA
(Topological Polar Surface Area) |
63.600 Å2
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Reaction |
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Pathway |
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Major carotenoid information |
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Minor carotenoid information |
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Source organisms |
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References |
Ref.56: B. A. Shaw, R. J. Anderson, P. J. Harrison, Marine Biology (1995) 124:467-472, "Feeding deterrence properties of apo-fucoxanthinoids from marine diatoms. I. Chemical structures of apo-fucoxanthinoids produced by Phaeodactylum tricornutum".
Ref.232: Shaw, B. A.; Andersen, R. J.; Harrison, P. J., Marine Biology (Berlin) (1997), 128(2), 273-280., "Feeding deterrent and toxicity effects of apo-fucoxanthinoids and phycotoxins on a marine copepod (Tigriopus californicus)".
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CAS |
183182-96-9
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Links to other DB |
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