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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
1'-Hydroxy-3',4'-didehydro-1',2'-dihydro-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 |
13 including one ketone (13 in total)
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Number of
conjugated multiple bonds |
13 including one ketone (13 in total)
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Isomers |
Constitutional isomer: CA00184, CA00250, CA00252, CA00257, CA00203, CA00258, CA00259, CA00260, 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 |
11.465
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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 |
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References |
Ref.246: Coman, Ruth E.; Weedon, Basil C. L., Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) (1975), (23), 2529-32., "Carotenoids and related compounds. XXXIII. Synthesis of dehydroflexixanthin and deoxyflexixanthin".
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CAS |
26056-69-9
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Links to other DB |
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