Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
(3S,5R,6S,3'S,5R,6'R)-3'-ethanoyloxy-6',7'-didehydro-3,5,6,5'-tetrahydroxy--12',13',20'-trinor-beta,beta-caroten-19,11-olide
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Formula |
C39H52O8
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Molecular Weight |
648.806 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,5R,6'R), 3'-Ethanoyloxy, 6',7'--H, 3-OH, 5-OH, 6-OH, 5'-OH, 12'-nor, 13'-nor, 20'-nor, 19,11-olide, beta,beta
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Biological functions/Properties |
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Number of conjugated double bonds |
9 including one lactone (9 in total)
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Number of conjugated multiple bonds |
9 including one lactone (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 |
7.660
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Hydrogen Bond donors (Lipinski's definition) |
4
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Hydrogen Bond Acceptors (Lipinski's definition) |
8
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LipinskiFailures |
1
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Complexity of molecule |
0.303
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Number of heavy atoms |
47
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TPSA (Topological Polar Surface Area) |
133.520 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.221: Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry (2005), 53(21), 8357-8364. "Carotenoids in Three Species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam)". Ref.316: Liu, Cai-xia; Li, Ping-lin; Tang, Xu-li; Li, Guo-qiang, Zhongguo Haiyang Yaowu (2012), 31(5), 5-10., "Studies on chemical constituents of the south China sea gorgonian rumphella aggregata".
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CAS |
866025-63-0
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Links to other DB |
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