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Entry
CA01116                                                            

Classification
Carotenoid Name
(6R,7E)-4,7-megastigmadien-3,9-dione
IUPAC name (6R)-9-Apo-9,10-dihydro-epsilon-caroten-3,3,9,9-tetorol
Formula
C13H22O4
Molecular Weight 
242.306 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2
Number of
conjugated multiple bonds 
2
Isomers 
  • Constitutional isomer: CA01018
  • InChI
    InChI=1S/C13H22O4/c1-9-7-13(16,17)8-11(2,3)10(9)5-6-12(4,14)15/h5-7,10,14-17H,8H2,1-4H3/b6-5+/t10-/m0/s1
    InChIKey
    XBFYXUXQJGIFHA-PORFMDCZSA-N
    Canonical SMILES
    CC1=CC(O)(O)CC([C@H]1/C=C/C(O)(O)C)(C)C
    XLogP
    0.682
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    0
    Complexity of molecule
    0.154
    Number of heavy atoms
    17
    TPSA
    (Topological Polar Surface Area) 
    80.920 Å2
    Source organisms
    Chenopodium album (Ref.167) - Land plant: white goosefoot, lamb's-quarters
    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

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