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Entry
CA00734                                                            

Classification
Carotenoid Name
Clathriaxanthin
IUPAC name (3S)-3-Hydroxy-beta,chi-caroten-4-one
Formula
C41H52O2
Molecular Weight 
576.826 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one ketone (14 in total)
Number of
conjugated multiple bonds 
14 including one ketone (14 in total)
Isomers 
  • Constitutional isomer: CA00568, CA00733
  • InChI
    InChI=1S/C41H52O2/c1-29(18-14-20-31(3)22-25-37-26-24-33(5)34(6)35(37)7)16-12-13-17-30(2)19-15-21-32(4)23-27-38-36(8)40(42)39(43-11)28-41(38,9)10/h12-27,39H,28H2,1-11H3/b13-12+,18-14+,19-15+,25-22+,27-23+,29-16+,30-17+,31-20+,32-21+/t39-/m0/s1
    InChIKey
    OOXBHKYLJNCZTD-UTYRLUEHSA-N
    Canonical SMILES
    CO[C@H]1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C)\C)/C)/C
    XLogP
    13.790
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.316
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Tedania digitata (Ref.262, Ref.371) - Sea sponge
    Clathria frondifera (Ref.263) - Sea sponge
    Microciona prolifera (Ref.372) - Sea sponge
    References
  • Ref.262 : Y Tanaka, SI Akase, S Yamada, Fisheries science, Vol. 67 (2001) No. 2 P 378-379, "Absolute stereochemistry of two carotenoids, clathriaxanthin and isoclathriaxanthin isolated from the marine sponge Tedania digitata".
  • Ref.371 : Tanaka, Yoshito; Akase, Shin-Ichirou; Yamada, Shoji, Fisheries Science (2001), 67(2), 378-379., "Absolute stereochemistry of two carotenoids, clathriaxanthin and isoclathriaxanthin isolated from the marine sponge Tedania digitata".
  • Ref.263 : Yoshito Tanaka, Teruhisa Katayama, NIPPON SUISAN GAKKAISHI Vol. 42 (1976) No. 7 P 801-805, "Biochemical Studies on The Carotenoids in Porifera. The Structure of Clathriaxianthin in Sea Sponge, Clathria frondifera (Bowerbank)".
  • Ref.372 : Litchfield, Carter; Liaaen-Jensen, Synnoeve, Comparative Biochemistry and Physiology, Part B:  Biochemistry & Molecular Biology (1980), 66B(3), 359-65., "Animal carotenoids.  Part 23.  Carotenoids of the marine sponge, Microciona prolifera".
  • CAS
    60476-08-6
    Links to other DB

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