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Entry
CA00561                                                            

Classification
Carotenoid Name
19-Hexanoyloxyfucoxanthinol
IUPAC name (3S,3'S,5R,5'R,6S,6'R)-6',7'-Didehydro-5,6-epoxy-5',6,6',7-tetrahydro-3,3',5'-trihydroxy-19'-[(1-oxohexyl)oxy]-beta,beta-carotene
Formula
C46H66O7
Molecular Weight 
730.988 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one ketone and one ester (9 in total)
Number of
conjugated multiple bonds 
9 including one ketone and one ester (9 in total)
Isomers 
  • Constitutional isomer: CA00103, CA00946, CA00230, CA00961, CA00212, CA00240, CA00211, CA00269
  • InChI
    InChI=1S/C46H66O7/c1-11-12-13-24-41(50)52-32-36(25-26-40-42(5,6)27-37(47)29-44(40,9)51)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)39(49)31-46-43(7,8)28-38(48)30-45(46,10)53-46/h14-23,25,37-38,47-48,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,36-23-/t26-,37-,38-,44+,45+,46-/m0/s1
    InChIKey
    SRNKKOVWBXYHTK-PUBDNQEISA-N
    Canonical SMILES
    CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O
    XLogP
    9.953
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.261
    Number of heavy atoms
    53
    TPSA
    (Topological Polar Surface Area) 
    116.590 Å2
    Source organisms
    Pelagococcus subviridis (Ref.29) - Alga: Pelagophyceae
    References
  • Ref.29 : T.Bjoernland, S. Liaaen-Jensen, and J. Throndsen, Phytochemistry, Vol. 28, No. 12, pp. 3347-3353, 1989; "Carotenoids of the marine chrysophyte Pelagococcus subviridis".
  • CAS
    63929-20-4
    Links to other DB
    KNApSAcK: C00023038
    LipidBank: VCA0055

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