Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
5-Hydroxy-4',5'-didehydro-4,5-dihydro-4,5'-retro-beta,beta-carotene-3,3'-dione
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Formula |
C40H52O3
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Molecular Weight |
580.816 g/mol
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Structure |
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Mol file
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Carotenoid DB Fingerprints |
Predict biological activities of this carotenoid
4',5'--H, 4,5+H, 5-OH, 3=O, 3'=O, 4,5'-retro, beta,beta
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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: CA01222, CA00335, CA00336, CA00545, CA00486, CA00487, CA00488, CA00484, CA00485, CA00544, CA00547, CA00637, CA00658, CA01208, CA00783
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
9.010
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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 |
0.316
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Number of heavy atoms |
43
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TPSA (Topological Polar Surface Area) |
54.370 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 |
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CAS |
52073-89-9
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Links to other DB |
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