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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
(3S,5R,6S,3'S,5'R)-5,6-Epoxy-3,3'-dihydroxy-5,6-dihydro-beta,kappa-caroten-6'-one
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Formula |
C40H56O4
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Molecular Weight |
600.848 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
(3S,5R,6S,3'S,5'R), 5,6+H, 3-OH, 3'-OH, 6'=O, 5,6-Epoxy, beta,kappa
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Biological functions/Properties |
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Number of
conjugated double bonds |
10 including one ketone (10 in total)
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Number of
conjugated multiple bonds |
10 including one ketone (10 in total)
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Isomers |
Constitutional isomer: CA00137, CA01092, CA01100, CA01101, CA00350, CA00347, CA00979, CA01093, CA01094, CA00348, CA00349, CA00346, CA00965, CA00415, CA00439, CA00440, CA00419, CA00441, CA00442, CA00443, CA00444, CA00445, CA00414, CA00421, CA00420, CA00417, CA00418, CA00416, CA00555, CA00584, CA00626, CA00631, CA00647, CA00648, CA00701, CA00746, CA00744, CA00747, CA00743, CA00785
Cis/trans isomer: CA00748
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
9.092
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Hydrogen Bond donors
(Lipinski's definition) |
2
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Hydrogen Bond Acceptors
(Lipinski's definition) |
4
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| LipinskiFailures |
2
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| Complexity of molecule |
0.310
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| Number of heavy atoms |
44
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TPSA
(Topological Polar Surface Area) |
70.060 Å2
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Reaction |
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Pathway |
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Major carotenoid information |
Main carotenoid in red mamey (Ref.759).
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Minor carotenoid information |
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Source organisms |
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References |
Ref.759: Enrique Murillo, Attila Agócs, Veronika Nagy, Sándor Balázs Király, Tibor Kurtán, Eunice Molinar Toribio, Johant Lakey-Beitia, József Deli, Chirality. 2020;32:579–587., DOI: 10.1002/chir.23206, "Isolation and identification of sapotexanthin 5,6-epoxide and 5,8-epoxide from red mamey (Pouteria sapota)".
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CAS |
29486-21-3
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Links to other DB |
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