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)-3,6-Epoxy-5,3',8'-triihydroxy-beta,kappa-caroten-6'-one
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Formula |
C40H56O5
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Molecular Weight |
616.848 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,6S,3'S,5'R), 3,6-Epoxy, 5-OH, 3'-OH, 8'-OH, beta,kappa, 6'=O
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Biological functions/Properties |
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Number of conjugated double bonds |
10 including one ketone (10 in total)
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Number of conjugated multiple bonds |
10 including one ketone (10 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 |
8.378
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Hydrogen Bond donors (Lipinski's definition) |
3
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Hydrogen Bond Acceptors (Lipinski's definition) |
5
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LipinskiFailures |
2
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Complexity of molecule |
0.307
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Number of heavy atoms |
45
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TPSA (Topological Polar Surface Area) |
86.990 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.483: Takashi Maoka, Keiji Hashimoto, Naoshige Akimoto, and Yasuhiro Fujiwara, J. Nat. Prod., 2001, 64 (5), pp 578–581, DOI: 10.1021/np000476w, "Structures of Five New Carotenoids from the Oyster Crassostrea gigas".
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CAS |
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Links to other DB |
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