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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
(9'Z)-5',6'-Epoxy-3'-hydroxy-3-methoxy-4,5-didehydro-5',6'-dihydro-4,6-cyclo-5,6-seco-beta,beta-caroten-5-one
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Formula |
C41H56O4
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Molecular Weight |
612.858 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
9'Z, 4,5--H, 5',6'+H, 3'-OH, 3-Methoxy, 5=O, 5',6'-Epoxy, 5,6-seco, beta,beta, 4,6-cyclo
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Biological functions/Properties |
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Number of
conjugated double bonds |
11 including one ketone (11 in total)
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Number of
conjugated multiple bonds |
11 including one ketone (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 |
9.420
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Hydrogen Bond donors
(Lipinski's definition) |
1
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Hydrogen Bond Acceptors
(Lipinski's definition) |
4
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| LipinskiFailures |
2
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| Complexity of molecule |
0.297
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| Number of heavy atoms |
45
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TPSA
(Topological Polar Surface Area) |
59.060 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.310: Fujiwara, Yasuhiro; Maruwaka, Hisashi; Toki, Fujio; Hashimoto, Keiji; Maoka, Takashi, Chemical & Pharmaceutical Bulletin (2001), 49(8), 985-987., "Structure of three new carotenoids with a 3-methoxy-5-keto-5,6-seco-4,6-cyclo-β end group from the seeds of Pittosporum tobira".
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CAS |
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Links to other DB |
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