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Carotenoids DB          Carotenoids DB: CA01115   
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Entry
CA01115                                                            
Classification
Carotenoid Name
(3R,6R,7E,9R)-3,9-dihydroxy-4,7-megastigmadiene
IUPAC name (3R,6R,9R)-9-Apo-9,10-dihydro-epsilon-caroten-3,9-diol
Formula
C13H22O2
Molecular Weight 
210.306 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2
Number of
conjugated multiple bonds 
2
Isomers 
  • Constitutional isomer: CA01069, CA01071, CA00862, CA01175
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    2.452
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.162
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    40.460 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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