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Entry
CA00756                                                            

Classification
Carotenoid Name
Bastaxanthol C
IUPAC name (3R,1'R,5'R)-3,19,17'-Trihydroxy-7,8-didehydro-beta,kappa-carotene-3',6'-dione
Formula
C40H52O5
Molecular Weight 
612.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone (9 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
  • Constitutional isomer: CA00510, CA00672, CA00749
  • InChI
    InChI=1S/C40H52O5/c1-29(15-11-16-31(3)19-22-37(45)40(8)26-35(44)25-39(40,7)28-42)13-9-10-14-30(2)17-12-18-33(27-41)20-21-36-32(4)23-34(43)24-38(36,5)6/h9-19,22,34,41-43H,23-28H2,1-8H3/b10-9+,15-11+,17-12+,22-19+,29-13+,30-14+,31-16+,33-18-/t34-,39+,40+/m1/s1
    InChIKey
    BMDUTGJURITIAP-JUSQSBOQSA-N
    Canonical SMILES
    OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[C@]1(C)CC(=O)C[C@@]1(C)CO)/C)/C)\C)/C#CC1=C(C)C[C@H](CC1(C)C)O
    XLogP
    6.225
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    2
    Complexity of molecule
    0.309
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    94.830 Å2
    Source organisms
    Ianthella basta (Ref.600) - Sea sponge
    References
  • Ref.600 : Enrique Murillo, Veronika Nagy, Attila Agócs and József Deli, Carotenoids, 2013 Nova Science Publishers, Inc., ISBN: 978-1-62808-622-5, Chapter III, "Carotenoids with κ-End Group".
  • CAS
    88930-95-4
    Links to other DB
    KNApSAcK: C00023068

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