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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
Sodium (3R,1'R,5'R)-19,17'-dihydroxy-3',6'-dioxo-7,8-didehydro-beta,kappa-caroten-3-yl sulphate
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Formula |
C40H52O9S.Na
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Molecular Weight |
731.876 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
(3R,1'R,5'R), 7,8--H, 19-OH, 17'-OH, 3'=O, 6'=O, 3-SO4-Na, beta,kappa
( Help )
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Biological functions/Properties |
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Number of
conjugated double bonds |
9 including one ketone (9 in total)
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Number of
conjugated multiple bonds |
11 including one (11 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 |
4.214
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Hydrogen Bond donors
(Lipinski's definition) |
3
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Hydrogen Bond Acceptors
(Lipinski's definition) |
9
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| LipinskiFailures |
1
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| Complexity of molecule |
0.297
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| Number of heavy atoms |
50
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TPSA
(Topological Polar Surface Area) |
169.640 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.260: Hertzberg, Sissel; Johansen, Jon E.; Ramdahl, Thomas; Borch, Gunner; Liaaen-Jensen, Synnoeve, Biochemical Systematics and Ecology (1983), 11(3), 267-75. "Carotenoid sulfates. Part 3. Minor carotenoid sulfates from Ianthella basta".
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CAS |
80802-72-8
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Links to other DB |
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