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'-ethanoyloxy-6',7'-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5'-diol
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Formula |
C42H58O5
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Molecular Weight |
642.884 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, 5',6'+H, 3-OH, 5'-OH, 3'-Ethanoyloxy, 5,6-Epoxy, beta,beta
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Biological functions/Properties |
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Number of conjugated double bonds |
9
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Number of conjugated multiple bonds |
9
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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 |
11.059
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Hydrogen Bond donors (Lipinski's definition) |
2
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Hydrogen Bond Acceptors (Lipinski's definition) |
5
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LipinskiFailures |
2
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Complexity of molecule |
0.295
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Number of heavy atoms |
47
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TPSA (Topological Polar Surface Area) |
79.290 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 |
Minor carotenoid in Peridinin-containing dinoflagellates (Ref.707).
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Source organisms |
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References |
Ref.31: R. Berger, and S. Liaaen-Jensen, Biochemical Systematics and Ecology, 1977, Vol. 5, pp.71-75 "Carotenoids of Prymnesiophyceae (Haptophyceae)* ". Ref.33: J. E. Joansen, W. A. Svec, and S. Liaaen-Jensen, Phytochemistry, 1974, Vol.13 pp.2261-2271, "Carotenoids of the Dinophyceae". Ref.34: R. Frassanito G. Flaim, I. Mancini, G. Guella, Biochemical Systematics and Ecology 34 (2006) pp.843-853, "High production of unexpected carotenoids in Dinophyceae. Astaxanthin esters from freshwater dinoflagellate Tovellia sanguinea". Ref.35: A.Fiksdahl, N. Withers, R. R. L. Guillard, and S. Liaaen-Jensen, Comp. Biochem. Physiol. Vol. 78B, No. 1, pp. 265-271, 1984, "Carotenoids of the Raphidophyceae - a chemosystematic contribution ". Ref.707: Suzanne Roy et al., Phytoplankton Pigments Characterization, Chemotaxonomy and Applications in Oceanography, October 2011, Cambridge University Press, pp 665-674, "Part VII - Data sheets aiding identification of phytoplankton carotenoids and chlorophylls", available at http://www.cambridge.org/gb/files/2013/6697/5826/Data_sheets_part_3_Xanthophylls.pdf, ISBN: 9781107000667.
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CAS |
54369-12-9
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Links to other DB |
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