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Entry
CA00726                                                            

Classification
Carotenoid Name
Isoclathriaxanthin
IUPAC name (3S)-3-Hydroxy-beta,phi-caroten-4-one
Formula
C40H50O2
Molecular Weight 
562.8 g/mol
Structure      Search similar carotenoids

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: CA00465, CA00464, CA00466
  • InChI
    InChI=1S/C40H50O2/c1-28(17-13-19-30(3)21-25-36-33(6)24-23-32(5)34(36)7)15-11-12-16-29(2)18-14-20-31(4)22-26-37-35(8)39(42)38(41)27-40(37,9)10/h11-26,38,41H,27H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/s1
    InChIKey
    MHBBGHNYQMTJIG-QEGCERLCSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C
    XLogP
    13.700
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.326
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Tedania digitata (Ref.371) - Sea sponge
    References
  • 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".
  • CAS
    82438-78-6
    Links to other DB
    KNApSAcK: C00022986

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