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Entry
CA00750                                                            

Classification
Carotenoid Name
4-Hydroxymytiloxanthin
IUPAC name (3S,4S,3'S,5'R)-3,4,3',8'-Tetrahydroxy-7,8,didehydro-beta,kappa-caroten-6'-one
Formula
C40H54O5
Molecular Weight 
614.832 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: CA00511, CA00649, CA00673
  • InChI
    InChI=1S/C40H54O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37-,40-/m0/s1
    InChIKey
    GOBUFJJNJJSVFH-ZDQLUEJSSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=C\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\O)/C)/C)/C=C/C=C(/C#CC1=C(C)[C@H](O)[C@H](CC1(C)C)O)\C
    XLogP
    8.387
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    1
    Complexity of molecule
    0.303
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    97.990 Å2
    Source organisms
    Asterina pectinifera (Ref.448) - Starfish
    Asterias amurensis (Ref.448) - Starfish
    References
  • Ref.448 : Maoka, Takashi; Tsushima, Miyuki; Matsuno, Takao, Comparative Biochemistry and Physiology, Part B:  Biochemistry & Molecular Biology (1989), 93B(4), 829-34., "New acetylenic carotenoids from the starfishes Asterina pectinifera and Asterias amurensis".
  • CAS
    124392-06-9
    Links to other DB
    KNApSAcK: C00023030
    LipidBank: VCA0065

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