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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
(3S,6R,6'S)-3,6-Dihydroxy-2',3'-didehydro-7,8-dihydro-gamma,epsilon-caroten-8-one
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Formula |
C40H54O3
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Molecular Weight |
582.832 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,6R,6'S), 2',3'--H, 7,8+H, 3-OH, 6-OH, 8=O, gamma,epsilon
( Help )
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Biological functions/Properties |
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Number of
conjugated double bonds |
9 and 2 including one ketone (11 in total)
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Number of
conjugated multiple bonds |
9 and 2 including one ketone (11 in total)
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Isomers |
Constitutional isomer: CA00226, CA00271, CA00262, CA00263, CA00264, CA00337, CA00978, CA00406, CA01085, CA01086, CA00980, CA00404, CA00405, CA00533, CA01052, CA00489, CA00490, CA00605, CA00643, CA00641, CA00639, CA00660, CA00640, CA00642, CA00638, CA00659, CA01051, CA00738
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
9.838
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Hydrogen Bond donors
(Lipinski's definition) |
2
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Hydrogen Bond Acceptors
(Lipinski's definition) |
3
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| LipinskiFailures |
2
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| Complexity of molecule |
0.309
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| Number of heavy atoms |
43
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TPSA
(Topological Polar Surface Area) |
57.530 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 |
168781-51-9
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Links to other DB |
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