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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,6'S)-5,6-Epoxy-3-hydroxy-2',3'-didehydro-5,6,7',8'-tetrahydro-beta,epsilon-caroten-19',11'-olide
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Formula |
C40H52O4
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Molecular Weight |
596.816 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,6'S), 2',3'--H, 5,6+H, 7',8'+H, 3-OH, 5,6-Epoxy, 19',11'-olide, beta,epsilon
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Biological functions/Properties |
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Number of
conjugated double bonds |
9 and 2 including one lactone (11 in total)
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Number of
conjugated multiple bonds |
9 and 2 including one lactone (11 in total)
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Isomers |
Constitutional isomer: CA00169, CA00344, CA00550, CA00502, CA00500, CA00501, CA00532, CA00503, CA00504, CA00499, CA00497, CA00498, CA00549, CA00662, CA00646, CA00740, CA00786
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
9.766
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Hydrogen Bond donors
(Lipinski's definition) |
1
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Hydrogen Bond Acceptors
(Lipinski's definition) |
4
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| LipinskiFailures |
1
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| Complexity of molecule |
0.344
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| Number of heavy atoms |
44
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TPSA
(Topological Polar Surface Area) |
59.060 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.46: E. S. Egeland, R. R. L. Guillard, and S. Liaaen-Jensen, Phytochemistry, Vol. 44, No. 6, pp.1087-1097, 1997, "Additional carotenoid prototype representatices and general chemosystematic evaluation of carotenoids in prasinophyceae (chlorophyta)".
Ref.47: E. S. Egeland, W. Eikrem, J. Throndsen, C. Wilhelm, M. Zapata, and S. Liaaen-Jensen, Biochemical systematics and Ecology, Vol. 23, NO. 7/8, pp. 747-755, 1995 "Carotenoids from Further Prasinophytes".
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CAS |
168781-48-4
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Links to other DB |
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