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Entry
CA01121                                                            

Classification
Carotenoid Name
3,6,9-Trihydroxy-4-megastigmene
IUPAC name 7,8-dihydro-9-apo-epsilon-caroten-3,6,9-triol
Formula
C13H24O3
Molecular Weight 
228.322 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
  • Constitutional isomer: CA01066
  • InChI
    InChI=1S/C13H24O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10-11,14-16H,5-6,8H2,1-4H3
    InChIKey
    JZLWGWGGZALHGM-UHFFFAOYSA-N
    Canonical SMILES
    CC(CCC1(O)C(=CC(CC1(C)C)O)C)O
    XLogP
    0.801
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.150
    Number of heavy atoms
    16
    TPSA
    (Topological Polar Surface Area) 
    60.690 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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