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Entry |
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Classification |
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Carotenoid Name
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IUPAC name |
(2R,3S,2'R,3'R)-2,3,2',3'-Tetrahydroxy-beta,beta-caroten-4-one
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Formula |
C40H54O5
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Molecular Weight |
614.832 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
(2R,3S,2'R,3'R), 2-OH, 3-OH, 2'-OH, 3'-OH, 4=O, beta,beta
( Help )
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Biological functions/Properties |
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Number of
conjugated double bonds |
12 including one ketotone (12 in total)
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Number of
conjugated multiple bonds |
12 including one ketotone (12 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 |
7.873
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Hydrogen Bond donors
(Lipinski's definition) |
4
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Hydrogen Bond Acceptors
(Lipinski's definition) |
5
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| LipinskiFailures |
1
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| Complexity of molecule |
0.303
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| Number of heavy atoms |
45
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TPSA
(Topological Polar Surface Area) |
97.990 Å2
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Reaction |
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Pathway |
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Major carotenoid information |
Major carotenoid in Erythrobacter nanhaesediminis. (Ref.756)
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Minor carotenoid information |
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Source organisms |
Brevundimonas sp. strain SD212 (Ref.761) - Alphaproteobacteria: nonphototrophic marine bacterium, probably same as Brevundimonas scallop. (Alphaproteobacteria - Caulobacteraceae)Erythrobacter nanhaesediminis (Ref.756) - Gram-negative, rod-shaped and slightly halophilic bacteria from the genus of Erythrobacter which has been isolated from sediment from the South China Sea. (Alphaproteobacteria - Erythrobacteraceae)Rhizobium lupini (Ref.449) - Alphaproteobacteria: root nodule bacterium (Alphaproteobacteria - Rhizobiaceae)
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References |
Ref.449: Kleinig, Hans; Heumann, Wolfram; Meister, Walter; Englert, Gerhard, Helvetica Chimica Acta (1979), 62(8), 2551-7., "Carotenoids of Rhizobia. I. New carotenoids from Rhizobium lupini".
Ref.761: Yokoyama A, Miki W, Izumida H, Shizuri Y, Biosci Biotechnol Biochem. 1996 Jan;60(2):200-3. doi: 10.1271/bbb.60.200., "New Trihydroxy-keto-carotenoids Isolated from an Astaxanthin-producing Marine Bacterium.".
Ref.756: Edi Setiyono, Heriyanto, Delianis Pringgenies, Yuzo Shioi, Yu Kanesaki, Koichiro Awai 4 and Tatas Hardo Panintingjati Brotosudarmo, Mar. Drugs 2019, 17, 349, “Sulfur-Containing Carotenoids from A Marine Coral Symbiont Erythrobacter flavus Strain KJ5”, doi:10.3390/md17060349.
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CAS |
63109-36-4
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Links to other DB |
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