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Entry |
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Classification |
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Carotenoid Name
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3β-hydroxy-5α,6α-epoxy-7-megastigmen-9-one;
3beta-hydroxy-5alpha,6alpha-epoxy-7-megastigmen-9-one
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IUPAC name |
(3S,5R,6R)-9-Apo-3-hydroxy-5,6-epoxy-5,6-dihyhydro-beta-caroten-9-one
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Formula |
C13H20O3
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Molecular Weight |
224.29 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), 9-apo, 3-OH, 5,6-Epoxy, 5,6+H, beta, 9=O
( Help )
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Biological functions/Properties |
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Number of
conjugated double bonds |
2 including one ketone (2 in total)
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Number of
conjugated multiple bonds |
2 including one ketone (2 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 |
1.187
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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 |
0
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| Complexity of molecule |
0.194
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| Number of heavy atoms |
16
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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 |
Solanum lyratum (Ref.394) - Land plant: Solanaceae: Inedible plant for humans (Streptophyta - Solanaceae)
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References |
Ref.394: Yue, Xi-dian; Yao, Fang; Zhang, Lei; Li, Gui-sheng; Dai, Sheng-jun, Zhongguo Zhongyao Zazhi (2014), 39(3), 453-456., "Sesquiterpenoids from Solanum lyratum".
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CAS |
50281-42-0
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Links to other DB |
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