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Entry
CA00528                                                            

Classification
Carotenoid Name
Botryoxanthin B
IUPAC name Complex ketal derivative of beta,beta-Carotene-4,4'-dione
Formula
C74H110O3
Molecular Weight 
1047.62 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone
Number of
conjugated multiple bonds 
12 including one ketone
Isomers 
InChI
InChI=1S/C74H110O3/c1-52(2)59(10)40-42-62(13)61(12)39-36-56(7)34-27-35-70-73(22,49-46-64(15)63(14)43-41-60(11)53(3)4)77-74(76-70)51-50-72(20,21)68(66(74)17)45-38-58(9)33-26-31-55(6)29-24-23-28-54(5)30-25-32-57(8)37-44-67-65(16)69(75)47-48-71(67,18)19/h23-26,28-34,37-38,44-45,59-61,64,70H,1,3,13-14,27,35-36,39-43,46-51H2,2,4-12,15-22H3/b24-23+,30-25+,31-26+,44-37+,45-38+,54-28+,55-29+,56-34+,57-32+,58-33+
InChIKey
RKCBSTGPKMXWBJ-LHTNFALLSA-N
Canonical SMILES
C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(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
23.105
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.182
Number of heavy atoms
77
TPSA
(Topological Polar Surface Area) 
35.530 Å2
Source organisms
Botryococcus braunii Kawaguchi-1 (Ref.301, Ref.302) - 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".
  • CAS
    207594-88-5
    Links to other DB
    KNApSAcK: C00023047

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