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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)-5,6-Epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al
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Formula |
C25H34O3
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Molecular Weight |
382.522 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), 5,6+H, 3-OH, 12'-al, 5,6-Epoxy, 12'-apo, beta
( Help )
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Biological functions/Properties |
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Number of
conjugated double bonds |
7 including one aldehyde (7 in total)
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Number of
conjugated multiple bonds |
7 including one aldehyde (7 in total)
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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 |
5.019
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Hydrogen Bond donors
(Lipinski's definition) |
1
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Hydrogen Bond Acceptors
(Lipinski's definition) |
3
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| LipinskiFailures |
1
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| Complexity of molecule |
0.113
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| Number of heavy atoms |
28
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TPSA
(Topological Polar Surface Area) |
49.830 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 |
Citrus sinensis (Ref.162) - Land plant: orange (Streptophyta - Rutaceae)Peltigera ponojensis (Ref.237) - Fungi: foliose lichen, commonly known as the dog lichen (Ascomycota - Peltigeraceae)
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References |
Ref.237: Czeczuga, B.; Beckett, R. P.; Pienaar, R. N., South African Journal of Botany (1988), 54(6), 571-4., "Investigations on carotenoids in lichens. XVIII. Carotenoid content in certain lichens from southern Africa".
Ref.162: Pétter Molnár, József Szabolcs, Phytochemistry (1980), Volume 19, Issue 4, Pages 633–637, "β-Citraurin epoxide, a new carotenoid from valencia orange peel".
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CAS |
62777-81-5
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Links to other DB |
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