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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   
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
    InChI=1S/C13H22O3/c1-9-7-10(14)8-12(2,3)11(9)5-6-13(4,15)16/h5-7,10-11,14-16H,8H2,1-4H3/b6-5+/t10-,11-/m0/s1
    InChIKey
    PKTPPUCVSIVUJC-PZIAFJOJSA-N
    Canonical SMILES
    O[C@H]1C=C(C)[C@@H](C(C1)(C)C)/C=C/C(O)(O)C
    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
    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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