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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)-19-Ethanoyloxy-3,5,6'-trihydroxy-6,7-didehydro-5,6,7',8'-tetrahydro-beta,epsilon-carotene-3',8'-dione
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Formula |
C42H56O7
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Molecular Weight |
672.868 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, 19-Ethanoyloxy, 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 in total)
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Number of
conjugated multiple bonds |
9 and 2 including two ketones (11 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 |
7.304
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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 |
0.286
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| Number of heavy atoms |
49
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TPSA
(Topological Polar Surface Area) |
121.130 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 |
Muricella sp. (Ref.478) - Soft coral; The dark-red gorgonian, sea whip, sea fan (Cnidaria - Acanthogorgiidae)
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References |
Ref.478: Jung-Rae Rho, Youngwan Seo, Ki Woong Cho, Jun-Im Song, and Jongheon Shin, Bull Korean Chem. Soc. 1996, Vol.17, No.6, 529, "Isolation of a New Carotenoid Pigment from an Undescribed Gorgonian of the Genus Muricella".
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CAS |
178460-53-2
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Links to other DB |
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