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Entry
CA00527                                                            

Classification
Carotenoid Name
Botryoxanthin A
IUPAC name Complex ketal derivative of beta,beta-caroten-4-one
Formula
C74H112O2
Molecular Weight 
1033.636 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Constitutional isomer: CA00652
  • 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/h23-26,29-35,39-40,46-47,60-62,65,70H,1,3,13-14,27-28,36-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+
    InChIKey
    SNYODJNKBVCEKK-ZZSAXZFFSA-N
    Canonical SMILES
    C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(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
    25.078
    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.301, Ref.302) - Green alga: Trebouxiophyceae
    Botryococcus braunii Berkeley (Ref.303) - Green alga: Trebouxiophyceae
    References
  • Ref.301 : Tonegawa, Izumi; Okada, Shigeru; Murakami, Masahiro; Yamaguchi, Katsumi, Fisheries Science (1998), 64(2), 305-308., "Pigment composition of the green microalga Botryococcus braunii Kawaguchi-1".
  • Ref.302 : Okada, Shigeru; Tonegawa, Izumi; Matsuda, Hisashi; Murakami, Masahiro; Yamaguchi, Katsumi, Okada, Shigeru; Tonegawa, Izumi; Matsuda, Hisashi; Murakami, Masahiro; Yamaguchi, Katsumi, "Botryoxanthin B and α-botryoxanthin A from the green microalga Botryococcus braunii Kawaguchi-1".
  • Ref.303 : Okada, Shigeru; Matsuda, Hisashi; Murakami, Masahiro; Yamaguchi, Katsumi, Okada, Shigeru; Matsuda, Hisashi; Murakami, Masahiro; Yamaguchi, Katsumi, "Botryoxanthin A, a member of a new class of carotenoids from the green microalga Botryococcus braunii Berkeley".
  • CAS
    173792-78-4
    Links to other DB
    KNApSAcK: C00022968

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