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Entry
CA01081                                                            

Classification
Carotenoid Name
Allenicmytiloxanthin
IUPAC name (3S,5R,3'S)-3,5,3',8'-tetrahydroxy-6,7-didehydro-beta,kappa-caroten-6'-one
Formula
C40H56O5
Molecular Weight 
616.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA01077, CA00424, CA00512, CA00513, CA00650, CA01080
  • InChI
    InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-/t22-,32-,33-,39-,40+/m0/s1
    InChIKey
    WFHXPAQOVQBWGU-BFGAEFCGSA-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=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C
    XLogP
    9.733
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    1
    Complexity of molecule
    0.297
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    97.990 Å2
    Source organisms
    Crassostrea gigas (Ref.483) - Shellfish: pacific oyster
    References
  • Ref.483 : Takashi Maoka, Keiji Hashimoto, Naoshige Akimoto, and Yasuhiro Fujiwara, J. Nat. Prod., 2001, 64 (5), pp 578–581, DOI: 10.1021/np000476w, "Structures of Five New Carotenoids from the Oyster Crassostrea gigas".
  • CAS

    Links to other DB
    MassBank: CA000081

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