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Carotenoids DB          Carotenoids DB: CA01113   
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Entry
CA01113                                                            
Classification
Carotenoid Name
(3R,6R,7E)-3-Hydroxy-4,7-megastigmadien-9-one
IUPAC name (3R,6R,7E)-9-Apo-9,10-dihydro-epsilon-caroten-3,6,9,9-tetrol
Formula
C13H22O3
Molecular Weight 
226.306 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
  • Constitutional isomer: CA01023, CA01017, CA01016, CA01114, CA00806
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    1.567
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.158
    Number of heavy atoms
    16
    TPSA
    (Topological Polar Surface Area) 
    60.690 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Chenopodium album (Ref.167) - Land plant: white goosefoot, lamb's-quarters (Streptophyta - Amaranthaceae)
    References
  • Ref.167: Della Greca, Marina; Di Marino, Cinzia; Zarrelli, Armando; D'Abrosca, Brigida, Journal of Natural Products, Volume67, Issue9, Pages1492-1495, Journal, 2004, CODEN:JNPRDF ISSN:0163-3864 DOI:10.1021/np049857q, "Isolation and phytotoxicity of apocarotenoids from Chenopodium album".
    • CAS

    Links to other DB

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