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,6'R)-5,6-Epoxy-3',5'-dihydroxy-3-beta-lactosyloxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-20-al
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Formula |
C52H76O15
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Molecular Weight |
941.128 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,6'R), 6',7'--H, 5,6+H, 7,8+H, 5',6'+H, 3'-OH, 5'-OH, 20-al, 5,6-Epoxy, beta,beta, 3-b-Lac, 13'Z
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Biological functions/Properties |
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Number of conjugated double bonds |
9 including one aldehyde (9 in total)
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Number of conjugated multiple bonds |
9 including one aldehyde (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 |
5.989
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Hydrogen Bond donors (Lipinski's definition) |
9
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Hydrogen Bond Acceptors (Lipinski's definition) |
15
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LipinskiFailures |
4
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Complexity of molecule |
0.315
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Number of heavy atoms |
67
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TPSA (Topological Polar Surface Area) |
248.590 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.33: J. E. Joansen, W. A. Svec, and S. Liaaen-Jensen, Phytochemistry, 1974, Vol.13 pp.2261-2271, "Carotenoids of the Dinophyceae". Ref.277: Wakahama, Takahiro; Laza-Martinez, Aitor; Taha, Ahmad Iskandar Bin Haji Mohd; Okuyama, Hidetoshi; Yoshida, Kiyohito; Kogame, Kazuhiro; Awai, Koichiro; Kawachi, Masanobu; Maoka, Takashi; Takaichi, Shinichi, Journal of Phycology (2012), 48(6), 1392-1402., "Structural confirmation of a unique carotenoid lactoside, P457, in Symbiodinium sp. strain NBRC 104787 isolated from a sea anemone and its distribution in dinoflagellates and various marine organisms".
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CAS |
55068-71-8
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Links to other DB |
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