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Entry
CA00867                                                            

Classification
Carotenoid Name
Xanthoxin;
Xanthoxal;
(2Z,4E)-Xanthoxin
IUPAC name (3S,5R,6S,9Z)-3-Hydroxy-5,6-hydro-5,6-epoxy-11-apo-beta-caroten-11-al
Formula
C15H22O3
Molecular Weight 
250.326 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3 including one aldehyde (3 in total)
Number of
conjugated multiple bonds 
3 including one aldehyde (3 in total)
Isomers 
  • Constitutional isomer: CA01059
  • InChI
    InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1
    InChIKey
    ZTALKMXOHWQNIA-TVBSHJCBSA-N
    Canonical SMILES
    O=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C
    XLogP
    1.670
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.175
    Number of heavy atoms
    18
    TPSA
    (Topological Polar Surface Area) 
    49.830 Å2
    Source organisms

    References

    CAS
    8066-07-7
    Links to other DB
    KEGG COMPOUND: C13453

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