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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
kappa,kappa-Carotene-3,6,3',6'-tetrone
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Formula |
C40H52O4
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Molecular Weight |
596.816 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 |
11 including two ketones (11 in total)
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Number of
conjugated multiple bonds |
11 including two ketones (11 in total)
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Isomers |
Constitutional isomer: CA00169, CA00344, CA00550, CA00502, CA00500, CA00501, CA00532, CA00503, CA00504, CA00499, CA00497, CA00498, CA00549, CA00662, CA00646, CA00674, CA00740
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
8.402
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Hydrogen Bond donors
(Lipinski's definition) |
0
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Hydrogen Bond Acceptors
(Lipinski's definition) |
4
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| LipinskiFailures |
2
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| Complexity of molecule |
0.312
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| Number of heavy atoms |
44
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TPSA
(Topological Polar Surface Area) |
68.280 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 |
Capsicum annuum (Ref.298) - Land plant: red pepper (Streptophyta - Solanaceae)
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References |
Ref.298: M. S. Barber, L. M. Jackman, C. K. Warren, and B. C. L. Weedon, J. Chem. Soc., 1961, 4019-4024, DOI: 10.1039/JR9610004019, "782. Carotenoids and related compounds. Part IX. The structures of capsanthin and capsorubin".
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CAS |
25494-49-9
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Links to other DB |
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