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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
(3S,5R,6R)-3,5-Dihydroxy-6,7-didehydro-5,6,7',8'-tetrahydro-7'-apo-beta-caroten-8'-one
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Formula |
C31H42O3
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Molecular Weight |
462.646 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,6R), 6,7--H, 5,6+H, 7',8'+H, 3-OH, 5-OH, 8'=O, 7'-apo, beta
( Help )
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Biological functions/Properties |
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Number of
conjugated double bonds |
9 including one (9 in total)
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Number of
conjugated multiple bonds |
9 including one (9 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 |
8.335
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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 |
1
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| Complexity of molecule |
0.079
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| Number of heavy atoms |
34
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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 |
Solorina crocea (Ref.374) - Fungi: lichen (Ascomycota - Peltigeraceae)Echinoidea sp. (Ref.375) - Sea urchin (Echinodermata - Unclassified Echinodermata)
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References |
Ref.374: Czeczuga, Bazyli; Olech, Maria, Phyton (Horn, Austria) (1990), 30(2), 235-45., "Investigations on carotenoids in lichens. XXV. Studies of carotenoids in lichens from Spitsbergen".
Ref.375: Galasko, Gail; Hora, J.; Toube, T. P.; Weedon, B. C. L.; Andre, D.; Barbier, M.; Lederer, E.; Villanueva, V. R., Journal of the Chemical Society [Section] C: Organic (1969), (9), 1264-5., "Carotenoids and related compounds. XXII. Allenic carotenoids in sea urchins".
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CAS |
31190-20-2
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Links to other DB |
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