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-12'-apo-beta-caroten-12'-al
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Formula |
C27H36O4
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Molecular Weight |
424.558 g/mol
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Structure |
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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, 12'-al, 12'-apo, beta
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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 |
7 including one aldehyde (7 in total)
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Number of conjugated multiple bonds |
7 including one aldehyde (7 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 |
7.114
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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 |
1
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Complexity of molecule |
0.090
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Number of heavy atoms |
31
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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 |
22488-58-0
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Links to other DB |
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