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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,6'S)-3,5,6'-Trihydroxy-6,7-didehydro-5,6,7',8'-tetrahydro-beta,epsilon-carotene-3',8'-dione
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Formula |
C40H54O5
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Molecular Weight |
614.832 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'S), 6,7--H, 5,6+H, 7',8'+H, 3-OH, 5-OH, 6'-OH, 3'=O, 8'=O, beta,epsilon
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Biological functions/Properties |
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Number of
conjugated double bonds |
9 and 2 including two ketones (11 intotal)
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Number of
conjugated multiple bonds |
9 and 2 including one ketone each (11 intotal)
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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 |
8.445
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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 |
1
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| Complexity of molecule |
0.303
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| Number of heavy atoms |
45
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TPSA
(Topological Polar Surface Area) |
94.830 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.312: Maoka, Takashi; Akimoto, Naoshige; Yim, Mi-Jin; Hosokawa, Masashi; Miyashita, Kazuo, Journal of Agricultural and Food Chemistry (2008), 56(24), 12069-12072., "New C37 Skeletal Carotenoid from the Clam, Paphia amabillis".
Ref.443: Takao Matsuno, Masahiro Ookubo, Tadaaki Komori, J. Nat. Prod., 1985, 48 (4), pp 606–613, DOI: 10.1021/np50040a015"Carotenoids of Tunicates, III. The Structural Elucidation of Two New Marine Carotenoids, Amarouciaxanthin A and B".
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CAS |
100667-78-5
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Links to other DB |
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