Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA01080   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA01080                                                            

Classification
Carotenoid Name

IUPAC name (3S,5R,6S,3'S,5'R)-3,6-Epoxy-5,3',8'-triihydroxy-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, CA01081
  • InChI
    InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1
    InChIKey
    GBDITKZBAOCLPE-NGKWUEFESA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@H](CC1(C)C)C[C@@]2(C)O)/C)/C)/C=C/C=C(/C(=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)/O)\C
    XLogP
    8.378
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    2
    Complexity of molecule
    0.307
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    86.990 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

       Search other references with Google Scholar