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Entry
CA00724                                                            

Classification
Carotenoid Name
Agelaxanthin A
IUPAC name (3R)-beta,phi-Caroten-3-ol
Formula
C40H52O
Molecular Weight 
548.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00160, CA00254, CA00255, CA00320, CA00364, CA00460, CA00540, CA00729
  • InChI
    InChI=1S/C40H52O/c1-29(17-13-19-31(3)21-25-38-34(6)24-23-33(5)36(38)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-35(7)27-37(41)28-40(39,9)10/h11-26,37,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+/t37-/m1/s1
    InChIKey
    QKSYRDNACIUQLX-JWHGNKDISA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C
    XLogP
    14.134
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.323
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Agelas schmidtii (Ref.369) - Sea sponge
    References
  • Ref.369 : Buchecker, Richard; Eugster, Conrad Hans; Litchfield, Carter, Helvetica Chimica Acta, Volume60, Issue8, Pages2780-8, 1977, ISSN:0018-019X, "Carotenoids from marine sponges (Porifera): ¬†isolation and structure of the seven main carotenoids from Agelas schmidtii".
  • CAS
    65634-07-3
    Links to other DB
    KNApSAcK: C00022839

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