Entry |
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Classification |
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Carotenoid Name
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(3S,3'S,4'S)-4-Keto-4'-hydroxydiatoxanthin
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IUPAC name |
(3S,3'S,4'S)-3,3',4'-Trihydroxy-7',8'-didehydro-beta,beta-caroten-4-one
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Formula |
C40H52O4
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Molecular Weight |
596.816 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,3'S,4'S), 7',8'--H, 3-OH, 3'-OH, 4'-OH, 4=O, beta,beta
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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 |
12 including one ketone (12 in total)
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Isomers |
Constitutional isomer: CA00169, CA00344, CA00550, CA00502, CA00500, CA00501, CA00532, CA00503, CA00504, CA00499, CA00549, CA00662, CA00646, CA00674, CA00740, CA00786 Conformer: CA00497
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
9.339
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Hydrogen Bond donors (Lipinski's definition) |
3
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Hydrogen Bond Acceptors (Lipinski's definition) |
4
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LipinskiFailures |
1
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Complexity of molecule |
0.312
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Number of heavy atoms |
44
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TPSA (Topological Polar Surface Area) |
77.760 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.448: Maoka, Takashi; Tsushima, Miyuki; Matsuno, Takao, Comparative Biochemistry and Physiology, Part B: Biochemistry & Molecular Biology (1989), 93B(4), 829-34., "New acetylenic carotenoids from the starfishes Asterina pectinifera and Asterias amurensis".
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CAS |
124417-90-9
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Links to other DB |
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