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Entry
CA01059                                                            

Classification
Carotenoid Name
Abscisic alchol
IUPAC name (6S,9Z)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-ol
Formula
C15H22O3
Molecular Weight 
250.326 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2 and 2 including one ketone (4 in total)
Number of
conjugated multiple bonds 
2 and 2 including one ketone (4 in total)
Isomers 
  • Constitutional isomer: CA00867
  • InChI
    InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1
    InChIKey
    GRJFTUSJGMRSSJ-KICRZJJPSA-N
    Canonical SMILES
    OC/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C
    XLogP
    0.782
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.150
    Number of heavy atoms
    18
    TPSA
    (Topological Polar Surface Area) 
    57.530 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

    Links to other DB
    KEGG COMPOUND: C13456

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