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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
5,8-Epoxy-3,3'-dihydroxy-5,8-dihydro-beta,kappa-caroten-6'-one
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Formula |
C40H56O4
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Molecular Weight |
600.848 g/mol
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Structure |
Search similar carotenoids
Mol file
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Carotenoid DB Fingerprints |
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Biological functions/Properties |
Efficiently reverse MDR activity (Ref.493).
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Number of
conjugated double bonds |
9 including one ketone (9 in total)
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Number of
conjugated multiple bonds |
9 including one ketone (9 in total)
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Isomers |
Constitutional isomer: CA00137, CA01092, CA01100, CA01101, CA00350, CA00347, CA00979, CA01093, CA01094, CA00348, CA00349, CA00346, CA00965, CA00415, CA00439, CA00440, CA00419, CA00441, CA00442, CA00443, CA00444, CA00445, CA00414, CA00421, CA00420, CA00417, CA00418, CA00416, CA00555, CA00584, CA00626, CA00631, CA00647, CA00648, CA00701, CA00746, CA00745, CA00744, CA00743, CA00785
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
7.838
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Hydrogen Bond donors
(Lipinski's definition) |
2
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Hydrogen Bond Acceptors
(Lipinski's definition) |
4
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| LipinskiFailures |
1
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| Complexity of molecule |
0.310
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| Number of heavy atoms |
44
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TPSA
(Topological Polar Surface Area) |
66.760 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.388: B. Czeczuga, E. Czeczuga-Semeniuk, S. Calvelo, and S. Liberatore, Journal of Botanical Taxonomy and Geobotany, Volume 116, Issue 3-4, pages 195–200, August 2005, "Carotenoids in representatives of the Protousnea (Parmeliaceae), endemic genus from South America".
Ref.493: Anne-Laure Gagez, Valérie Thiery, Virginie Pasquet, Jean-Paul Cadoret, and Laurent Picot, Current Bioactive Compounds 2012, 8, 000-000, "Epoxycarotenoids and Cancer. Review".
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CAS |
104012-89-7
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Links to other DB |
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