Entry |
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Classification |
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Carotenoid Name
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Neochrome; Trollichrome: Trollichrom; Neochrome b; all-trans-Neochrome; all-trans-Trollichrome
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IUPAC name |
(3S,5R,6R,3'S,5'R,8'RS)-5',8'-Epoxy-6,7-didehydro-5,6,5',8'-tetrahydro-beta,beta-carotene-3,5,3'-triol
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Formula |
C40H56O4
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Molecular Weight |
600.848 g/mol
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Structure |
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Mol file
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Carotenoid DB Fingerprints |
Predict biological activities of this carotenoid
(3S,5R,6R,3'S,5'R,8'RS), 6,7--H, 5,6+H, 5',8'+H, 3-OH, 5-OH, 3'-OH, 5',8'-Epoxy, beta,beta
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Biological functions/Properties |
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Number of conjugated double bonds |
8
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Number of conjugated multiple bonds |
8
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Isomers |
Constitutional isomer: CA00137, CA01092, CA01100, CA01101, CA00350, CA00347, CA00979, CA01093, CA01094, CA00348, CA00349, CA00346, CA00965, CA00419, CA00441, CA00442, CA00443, CA00444, CA00445, CA00414, CA00421, CA00420, CA00417, CA00418, CA00416, CA00555, CA00584, CA00626, CA00631, CA00647, CA00648, CA00701, CA00746, CA00745, CA00744, CA00747, CA00743, CA00785 Conformer: CA00439, CA00440
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
9.065
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Hydrogen Bond donors (Lipinski's definition) |
3
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Hydrogen Bond Acceptors (Lipinski's definition) |
4
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LipinskiFailures |
1
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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) |
69.920 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.21: B. Stephen Inbaraj, J.T. Chien, B. H. Chen. (2005); "Improved high performance liquid chromatographic method for determination of carotenoids in the microalga Chlorella pyrenoidosa". Ref.53: G. Nybraaten, and S. L. Jensen, Acta Chem. Scand. Ser. B, 28,(1974), 485, "Algal Carotenoids. XII. * Chemical Reactions of Carotenoids with 2-Hydroxylated beta-Rings". Ref.215: Taylor, Sarah; Baker, David; Owuor, Philip; Orchard, John; Othieno, Caleb; Gay, Clifton, Taylor, Sarah; Baker, David; Owuor, Philip; Orchard, John; Othieno, Caleb; Gay, Clifton, "A model for predicting black tea quality from the carotenoid and chlorophyll composition of fresh green tea leaf".
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CAS |
25548-02-1
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Links to other DB |
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