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Entry
CA00652                                                            

Classification
Carotenoid Name
α-Botryoxanthin;
α-Botryoxanthin A;
alpha-Botryoxanthin;
alpha-Botryoxanthin A
IUPAC name Complex ketal derivative of beta,epsilon-caroten-4-one
Formula
C74H112O2
Molecular Weight 
1033.636 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00527
  • InChI
    InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-36,39-40,46-47,60-62,65,68,70H,1,3,13-14,27-28,37-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+
    InChIKey
    YVJCUYUFVJHQIC-ZZSAXZFFSA-N
    Canonical SMILES
    C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CCCC1(C)C)C)/C)/C)\C)/C=C/C1=C(C)C2(CCC1(C)C)OC(C(O2)(C)CCC(C(=C)CCC(C(=C)C)C)C)CC/C=C(/CCC(C(=C)CCC(C(=C)C)C)C)\C
    XLogP
    25.531
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.181
    Number of heavy atoms
    76
    TPSA
    (Topological Polar Surface Area) 
    18.460 Å2
    Source organisms
    Botryococcus braunii Kawaguchi-1 (Ref.231, Ref.232) - Green alga: Trebouxiophyceae
    References
  • Ref.231 : Agrawal, Poonam; Laddha, Kirti; Tiwari, Ashok, Agrawal, Poonam; Laddha, Kirti; Tiwari, Ashok., "Isolation and HPLC method development of azafrin from Alectra parasitica var. chitrakutensis".
  • Ref.232 : Shaw, B. A.; Andersen, R. J.; Harrison, P. J., Marine Biology (Berlin) (1997), 128(2), 273-280., "Feeding deterrent and toxicity effects of apo-fucoxanthinoids and phycotoxins on a marine copepod (Tigriopus californicus)".
  • CAS
    207594-90-9
    Links to other DB
    KNApSAcK: C00022970

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