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Entry |
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Classification |
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Carotenoid Name
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3,4,4'-Trihydroxy-β-carotene;
3,4,4'-Trihydroxy-beta-carotene
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IUPAC name |
beta,beta-Carotene-3,4,4'-tiol
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Formula |
C40H56O3
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Molecular Weight |
584.848 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
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Number of
conjugated multiple bonds |
11
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Isomers |
Constitutional isomer: CA00227, CA00228, CA00394, CA00340, CA00377, CA00339, CA00342, CA00338, CA00341, CA00410, CA00436, CA00437, CA00407, CA00408, CA00412, CA00438, CA00411, CA00409, CA00583, CA00607, CA00606, CA00609, CA00608, CA00618, CA00627, CA00630, CA00624, CA00625, CA01047, CA00761, CA00762, CA00739
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
9.862
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Hydrogen Bond donors
(Lipinski's definition) |
3
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Hydrogen Bond Acceptors
(Lipinski's definition) |
3
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| LipinskiFailures |
1
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| Complexity of molecule |
0.303
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| Number of heavy atoms |
43
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TPSA
(Topological Polar Surface Area) |
60.690 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 |
Adonis annua - Land plant: adonis flower (Streptophyta - Ranunculaceae)Adonis flammeu - Land plant: adonis flower (Streptophyta - Ranunculaceae)Adonis aestivalis - Land plant: adonis flower (Streptophyta - Ranunculaceae)
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References |
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CAS |
14834-01-6
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Links to other DB |
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