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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,8'S)-5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol
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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 |
Predict biological activities of this carotenoid
(3S,5R,6S,3'S,5'R,8'S), 5,6+H, 5',8'+H, 3-OH, 3'-OH, 5,6-Epoxy, 5',8'-Epoxy, beta,beta
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Biological functions/Properties |
Reverse MDR in MCF-7 cells and potentiate epirubicin antiproliferative activity in L5178 (Ref.492).
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Number of
conjugated double bonds |
8
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Number of
conjugated multiple bonds |
8
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Isomers |
Constitutional isomer: CA00137, CA01092, CA01100, CA01101, CA00350, CA00347, CA00979, CA01093, CA01094, CA00348, CA00349, CA00346, CA00965, CA00415, CA00439, CA00440, CA00419, CA00443, CA00444, CA00445, CA00414, CA00421, CA00420, CA00417, CA00418, CA00416, CA00555, CA00584, CA00626, CA00631, CA00647, CA00648, CA00701, CA00746, CA00745, CA00744, CA00747, CA00743, CA00785
Conformer: CA00441
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
7.710
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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 |
0.320
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| Number of heavy atoms |
44
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TPSA
(Topological Polar Surface Area) |
62.220 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 |
Rosa foetida (Ref.285) - Land plant: Rosaceae: rose petal (Streptophyta - Rosaceae)
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References |
Ref.285: Edith Märki-Fischer, Richard Buchecker, and Conrad Hans Eugster, Helvetica Chimica Acta Volume 67, Issue 8, pages 2143–2154, 19 Dezember 1984, "Eine Neuuntersuchung der Carotinoide aus Rosa foetida: Struktur von 12 neuen Carotinoiden; stereoisomere Luteoxanthine, Auroxanthine, Latoxanthine und Latochrome".
Ref.492: Péter Molnár, József Deli, Toru Tanaka,Yoshiyuki Kann, Satoru Tani, Nóra Gyémánt, Joseph Molnár ,and Masami Kawase, Phytotherapy Research, Volume 24, Issue 5, pages 644–648, May 2010, “Carotenoids with anti-Helicobacter pylori activity from Golden deliciousapple”.
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CAS |
95119-75-8
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Links to other DB |
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