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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
(3S)-3,1'-Dihydroxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
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Formula |
C40H54O3
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Molecular Weight |
582.832 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: CA00226, CA00271, CA00262, CA00263, CA00337, CA00978, CA00406, CA01085, CA01086, CA00980, CA00404, CA00405, CA00533, CA01052, CA00489, CA00490, CA00605, CA00643, CA00641, CA00639, CA00660, CA00640, CA00642, CA00638, CA00659, CA01051, CA00703, CA00738
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
10.919
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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 |
2
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| Complexity of molecule |
0.062
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| Number of heavy atoms |
43
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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 |
Flexibacter strain NIVA (Ref.244) - Bacteroidetes (Bacteroidetes - Cytophagaceae)Algoriphagus sp. (Ref.357) - CFB group bacteria: orange-pigmented bacterium isolated from marine sponge (Bacteroidetes - Cyclobacteriaceae)
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References |
Ref.244: Andrewes, Arthur G.; Foss, Per; Borch, Gunner; Liaaen-Jensen, Synnoeve, Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry (1984), B38(4), 337-9., "Bacterial carotenoids. 50. On the structures of (3S)-flexixanthin and (3S,2'S)-2'-hydroxyflexixanthin".
Ref.357: Luan Tao · Henry Yao · Hiroaki Kasai, Norihiko Misawa · Qiong Cheng, Mol Gen Genomics (2006), "A carotenoid synthesis gene cluster from Algoriphagus sp. KK10202C with a novel fusion-type lycopene -cyclase gene".
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CAS |
14685-41-7
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Links to other DB |
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