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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
(3S,5R,6S,3'S,5'R,6'S)-5,6-Epoxy-3'-ethanoyloxy-3,5',19'-trihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one
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Formula |
C42H58O7
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Molecular Weight |
674.884 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,6S,3'S,5'R,6'S), 6',7'--H, 5,6+H, 7,8+H, 5',6'+H, 3-OH, 5'-OH, 19'-OH, 3'-Ethanoyloxy, 8=O, 5,6-Epoxy, beta,beta
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Biological functions/Properties |
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Number of
conjugated double bonds |
9 including one ketone (9 in total)
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Number of
conjugated multiple bonds |
9 including one ketone (9 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 |
7.993
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Hydrogen Bond donors
(Lipinski's definition) |
3
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Hydrogen Bond Acceptors
(Lipinski's definition) |
7
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| LipinskiFailures |
2
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| Complexity of molecule |
0.290
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| Number of heavy atoms |
49
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TPSA
(Topological Polar Surface Area) |
116.590 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 |
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CAS |
179948-54-0
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Links to other DB |
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