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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
3-Hydroxy-beta,psi-caroten-4'-one
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Formula |
C40H54O2
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Molecular Weight |
566.832 g/mol
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Structure |
Search similar carotenoids
Mol file
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Carotenoid DB Fingerprints |
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Biological functions/Properties |
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Number of
conjugated double bonds |
12 including one ketone (12 in total)
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Number of
conjugated multiple bonds |
12 including one ketone (12 in total)
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Isomers |
Constitutional isomer: CA00184, CA00250, CA00252, CA00257, CA00203, CA00258, CA00259, CA00270, CA00324, CA00325, CA00478, CA00473, CA00477, CA00474, CA00475, CA00476, CA00472, CA00541, CA00542, CA00596, CA01234, CA00633, CA00657, CA00635, CA00679, CA01097, CA00700, CA00696, CA00699, CA00694, CA00695, CA00736
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
10.791
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Hydrogen Bond donors
(Lipinski's definition) |
1
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Hydrogen Bond Acceptors
(Lipinski's definition) |
2
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| LipinskiFailures |
2
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| Complexity of molecule |
0.062
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| Number of heavy atoms |
42
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TPSA
(Topological Polar Surface Area) |
37.300 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 |
Rosa canina (Ref.243) - Land plant: Rosaceae: rose (Streptophyta - Rosaceae)
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References |
Ref.243: Neamtu, Gavril; Illyes, Gheorghe; Bodea, Cornel, Revue Roumaine de Biochimie (1968), 5(3), 215-21., "Carotenoid biosynthesis. III. Biosynthesis of carotenoids in Rosa canina".
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CAS |
21754-18-7
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Links to other DB |
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